N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide

C98H90ClF12N20O10+ — CID 160611866

IUPACN-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide
SMILESCCCN1CCN(c2ccc(NC(=O)C3=CN=C(c4c(-c5ccc(F)cc5)ncn4C(F)(F)F)C3)c(F)c2)CC1.COc1c[n+](C)ccc1NC(=O)C1=CN=C(c2c(-c3ccc(F)cc3)ncn2OC)C1.COn1cnc(-c2ccc(F)cc2)c1C1=NC=C(C(=O)Nc2ccc(CCO)cc2F)C1.O=C(Nc1ccc(N(CCO)CCO)cc1Cl)C1=CN=C(c2c(-c3ccc(F)cc3)ncn2C(F)(F)F)C1
InChIInChI=1S/C28H27F5N6O.C25H22ClF4N5O3.C23H20F2N4O3.C22H20FN5O3/c1-2-9-37-10-12-38(13-11-37)21-7-8-23(22(30)15-21)36-27(40)19-14-24(34-16-19)26-25(18-3-5-20(29)6-4-18)35-17-39(26)28(31,32)33;26-19-12-18(34(7-9-36)8-10-37)5-6-20(19)33-24(38)16-11-21(31-13-16)23-22(15-1-3-17(27)4-2-15)32-14-35(23)25(28,29)30;1-32-29-13-27-21(15-3-5-17(24)6-4-15)22(29)20-11-16(12-26-20)23(31)28-19-7-2-14(8-9-30)10-18(19)25;1-27-9-8-17(19(12-27)30-2)26-22(29)15-10-18(24-11-15)21-20(25-13-28(21)31-3)14-4-6-16(23)7-5-14/h3-8,15-17H,2,9-14H2,1H3,(H,36,40);1-6,12-14,36-37H,7-11H2,(H,33,38);2-7,10,12-13,30H,8-9,11H2,1H3,(H,28,31);4-9,11-13H,10H2,1-3H3/p+1
InChIKeyRFPBFZFWRZSURH-UHFFFAOYSA-O
MW1971.36 g/mol
LogP15.31
Rot. Bonds29

About N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide

N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide (PubChem CID 160611866) has the molecular formula C98H90ClF12N20O10+ and a molecular weight of 1971.36 g/mol. Its IUPAC name is N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide
PubChem CID160611866
Molecular FormulaC98H90ClF12N20O10+
Molecular Weight1971.36 g/mol
Exact Mass1969.66
IUPAC NameN-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide
SMILESCCCN1CCN(c2ccc(NC(=O)C3=CN=C(c4c(-c5ccc(F)cc5)ncn4C(F)(F)F)C3)c(F)c2)CC1.COc1c[n+](C)ccc1NC(=O)C1=CN=C(c2c(-c3ccc(F)cc3)ncn2OC)C1.COn1cnc(-c2ccc(F)cc2)c1C1=NC=C(C(=O)Nc2ccc(CCO)cc2F)C1.O=C(Nc1ccc(N(CCO)CCO)cc1Cl)C1=CN=C(c2c(-c3ccc(F)cc3)ncn2C(F)(F)F)C1
InChIInChI=1S/C28H27F5N6O.C25H22ClF4N5O3.C23H20F2N4O3.C22H20FN5O3/c1-2-9-37-10-12-38(13-11-37)21-7-8-23(22(30)15-21)36-27(40)19-14-24(34-16-19)26-25(18-3-5-20(29)6-4-18)35-17-39(26)28(31,32)33;26-19-12-18(34(7-9-36)8-10-37)5-6-20(19)33-24(38)16-11-21(31-13-16)23-22(15-1-3-17(27)4-2-15)32-14-35(23)25(28,29)30;1-32-29-13-27-21(15-3-5-17(24)6-4-15)22(29)20-11-16(12-26-20)23(31)28-19-7-2-14(8-9-30)10-18(19)25;1-27-9-8-17(19(12-27)30-2)26-22(29)15-10-18(24-11-15)21-20(25-13-28(21)31-3)14-4-6-16(23)7-5-14/h3-8,15-17H,2,9-14H2,1H3,(H,36,40);1-6,12-14,36-37H,7-11H2,(H,33,38);2-7,10,12-13,30H,8-9,11H2,1H3,(H,28,31);4-9,11-13H,10H2,1-3H3/p+1
InChIKeyRFPBFZFWRZSURH-UHFFFAOYSA-O
XLogP15.31
TPSA339.10 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001971.36
LogP ≤ 515.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide?
The IUPAC name of N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide (CID 160611866) is N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide.
What is the SMILES notation for N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide?
The canonical SMILES for N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide is CCCN1CCN(c2ccc(NC(=O)C3=CN=C(c4c(-c5ccc(F)cc5)ncn4C(F)(F)F)C3)c(F)c2)CC1.COc1c[n+](C)ccc1NC(=O)C1=CN=C(c2c(-c3ccc(F)cc3)ncn2OC)C1.COn1cnc(-c2ccc(F)cc2)c1C1=NC=C(C(=O)Nc2ccc(CCO)cc2F)C1.O=C(Nc1ccc(N(CCO)CCO)cc1Cl)C1=CN=C(c2c(-c3ccc(F)cc3)ncn2C(F)(F)F)C1.
What is the InChIKey of N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide?
The InChIKey is RFPBFZFWRZSURH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H27F5N6O.C25H22ClF4N5O3.C23H20F2N4O3.C22H20FN5O3/c1-2-9-37-10-12-38(13-11-37)21-7-8-23(22(30)15-21)36-27(40)19-14-24(34-16-19)26-25(18-3-5-20(29)6-4-18)35-17-39(26)28(31,32)33;26-19-12-18(34(7-9-36)8-10-37)5-6-20(19)33-24(38)16-11-21(31-13-16)23-22(15-1-3-17(27)4-2-15)32-14-35(23)25(28,29)30;1-32-29-13-27-21(15-3-5-17(24)6-4-15)22(29)20-11-16(12-26-20)23(31)28-19-7-2-14(8-9-30)10-18(19)25;1-27-9-8-17(19(12-27)30-2)26-22(29)15-10-18(24-11-15)21-20(25-13-28(21)31-3)14-4-6-16(23)7-5-14/h3-8,15-17H,2,9-14H2,1H3,(H,36,40);1-6,12-14,36-37H,7-11H2,(H,33,38);2-7,10,12-13,30H,8-9,11H2,1H3,(H,28,31);4-9,11-13H,10H2,1-3H3/p+1.
What are the key properties of N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide?
N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide has a molecular weight of 1971.36 g/mol, XLogP of 15.31, 29 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(2-hydroxyethyl)amino]-2-chlorophenyl]-2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(2-hydroxyethyl)phenyl]-2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-methoxyimidazol-4-yl]-N-(3-methoxy-1-methylpyridin-1-ium-4-yl)-3H-pyrrole-4-carboxamide;2-[5-(4-fluorophenyl)-3-(trifluoromethyl)imidazol-4-yl]-N-[2-fluoro-4-(4-propylpiperazin-1-yl)phenyl]-3H-pyrrole-4-carboxamide is sourced from PubChem (CID 160611866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).