N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C65H63Cl2F7N16O6 — CID 157338957

About N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 157338957) has the molecular formula C65H63Cl2F7N16O6 and a molecular weight of 1368.22 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• PubChem CID: 157338957
• Molecular Formula: C65H63Cl2F7N16O6
• Molecular Weight: 1368.22 g/mol
• Exact Mass: 1366.44
• IUPAC Name: N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• SMILES: Cc1[nH]c(C(=O)NC(CO)c2ccc(F)cc2)c(C)c1-c1nc(NC(O)CC(F)(F)F)ncc1F.Cc1[nH]c(C(=O)NCc2ccc(F)cc2)c(C)c1-c1nc(Nc2ccc(Cl)cc2F)ncc1O.Cc1[nH]c(C(=O)N[C@H](CN)c2cccc(Cl)c2)c(C)c1-c1ccnc(N)n1
• InChI: InChI=1S/C24H20ClF2N5O2.C22H22F5N5O3.C19H21ClN6O/c1-12-20(13(2)30-21(12)23(34)28-10-14-3-6-16(26)7-4-14)22-19(33)11-29-24(32-22)31-18-8-5-15(25)9-17(18)27;1-10-17(19-14(24)8-28-21(32-19)31-16(34)7-22(25,26)27)11(2)29-18(10)20(35)30-15(9-33)12-3-5-13(23)6-4-12;1-10-16(14-6-7-23-19(22)26-14)11(2)24-17(10)18(27)25-15(9-21)12-4-3-5-13(20)8-12/h3-9,11,30,33H,10H2,1-2H3,(H,28,34)(H,29,31,32);3-6,8,15-16,29,33-34H,7,9H2,1-2H3,(H,30,35)(H,28,31,32);3-8,15,24H,9,21H2,1-2H3,(H,25,27)(H2,22,23,26)/t;;15-/m..1/s1
• InChIKey: BGEBUYXNSLQZOE-INZYAJRGSA-N
• XLogP: 11.67
• TPSA: 348.80 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1368.22
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 157338957) is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)NC(CO)c2ccc(F)cc2)c(C)c1-c1nc(NC(O)CC(F)(F)F)ncc1F.Cc1[nH]c(C(=O)NCc2ccc(F)cc2)c(C)c1-c1nc(Nc2ccc(Cl)cc2F)ncc1O.Cc1[nH]c(C(=O)N[C@H](CN)c2cccc(Cl)c2)c(C)c1-c1ccnc(N)n1.

What is the InChIKey of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

The InChIKey is BGEBUYXNSLQZOE-INZYAJRGSA-N. The full InChI is InChI=1S/C24H20ClF2N5O2.C22H22F5N5O3.C19H21ClN6O/c1-12-20(13(2)30-21(12)23(34)28-10-14-3-6-16(26)7-4-14)22-19(33)11-29-24(32-22)31-18-8-5-15(25)9-17(18)27;1-10-17(19-14(24)8-28-21(32-19)31-16(34)7-22(25,26)27)11(2)29-18(10)20(35)30-15(9-33)12-3-5-13(23)6-4-12;1-10-16(14-6-7-23-19(22)26-14)11(2)24-17(10)18(27)25-15(9-21)12-4-3-5-13(20)8-12/h3-9,11,30,33H,10H2,1-2H3,(H,28,34)(H,29,31,32);3-6,8,15-16,29,33-34H,7,9H2,1-2H3,(H,30,35)(H,28,31,32);3-8,15,24H,9,21H2,1-2H3,(H,25,27)(H2,22,23,26)/t;;15-/m..1/s1.

What are the key properties of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 1368.22 g/mol, XLogP of 11.67, 19 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(2-aminopyrimidin-4-yl)-3,5-dimethyl-1H-pyrrole-2-carboxamide;4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 157338957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).