N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide

C25H25F2N5O3 — CID 161338888

IUPACN-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide
SMILESCn1cnc(-c2ccc(F)cc2)c1C1=NC=C(C(=O)Nc2ccc(N(CCO)CCO)cc2F)C1
InChIInChI=1S/C25H25F2N5O3/c1-31-15-29-23(16-2-4-18(26)5-3-16)24(31)22-12-17(14-28-22)25(35)30-21-7-6-19(13-20(21)27)32(8-10-33)9-11-34/h2-7,13-15,33-34H,8-12H2,1H3,(H,30,35)
InChIKeyUBCUZPFDMXVWPD-UHFFFAOYSA-N
MW481.50 g/mol
LogP2.87
Rot. Bonds9

About N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide

N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide (PubChem CID 161338888) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide
PubChem CID161338888
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC NameN-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide
SMILESCn1cnc(-c2ccc(F)cc2)c1C1=NC=C(C(=O)Nc2ccc(N(CCO)CCO)cc2F)C1
InChIInChI=1S/C25H25F2N5O3/c1-31-15-29-23(16-2-4-18(26)5-3-16)24(31)22-12-17(14-28-22)25(35)30-21-7-6-19(13-20(21)27)32(8-10-33)9-11-34/h2-7,13-15,33-34H,8-12H2,1H3,(H,30,35)
InChIKeyUBCUZPFDMXVWPD-UHFFFAOYSA-N
XLogP2.87
TPSA102.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide?
The IUPAC name of N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide (CID 161338888) is N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide.
What is the SMILES notation for N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide?
The canonical SMILES for N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide is Cn1cnc(-c2ccc(F)cc2)c1C1=NC=C(C(=O)Nc2ccc(N(CCO)CCO)cc2F)C1.
What is the InChIKey of N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide?
The InChIKey is UBCUZPFDMXVWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3/c1-31-15-29-23(16-2-4-18(26)5-3-16)24(31)22-12-17(14-28-22)25(35)30-21-7-6-19(13-20(21)27)32(8-10-33)9-11-34/h2-7,13-15,33-34H,8-12H2,1H3,(H,30,35).
What are the key properties of N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide?
N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide has a molecular weight of 481.50 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide is sourced from PubChem (CID 161338888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).