(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide

C102H115F3N14O9 — CID 157329846

About (2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide

(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide (PubChem CID 157329846) has the molecular formula C102H115F3N14O9 and a molecular weight of 1738.12 g/mol. Its IUPAC name is (2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide.

Molecular Properties

• Compound Name: (2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
• PubChem CID: 157329846
• Molecular Formula: C102H115F3N14O9
• Molecular Weight: 1738.12 g/mol
• Exact Mass: 1736.89
• IUPAC Name: (2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
• SMILES: C[C@@H](NC(=O)[C@@]1(O)CCC2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)C3C(O)C[C@@]21C)c1ccccn1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)NCCc1cnccn1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)NCc1ccc2nccn2c1
• InChI: InChI=1S/C35H38FN5O3.C34H39FN4O3.C33H38FN5O3/c1-33-16-22-19-39-41(25-7-5-24(36)6-8-25)28(22)15-23(33)4-9-26-27-11-12-35(44,34(27,2)17-29(42)31(26)33)32(43)38-18-21-3-10-30-37-13-14-40(30)20-21;1-20(27-6-4-5-15-36-27)38-31(41)34(42)14-13-26-25-12-7-22-16-28-21(19-37-39(28)24-10-8-23(35)9-11-24)17-32(22,2)30(25)29(40)18-33(26,34)3;1-31-16-20-18-38-39(24-6-4-22(34)5-7-24)27(20)15-21(31)3-8-25-26-9-11-33(42,32(26,2)17-28(40)29(25)31)30(41)37-12-10-23-19-35-13-14-36-23/h3,5-8,10,13-15,19-20,26-27,29,31,42,44H,4,9,11-12,16-18H2,1-2H3,(H,38,43);4-6,8-11,15-16,19-20,25-26,29-30,40,42H,7,12-14,17-18H2,1-3H3,(H,38,41);4-7,13-15,18-19,25-26,28-29,40,42H,3,8-12,16-17H2,1-2H3,(H,37,41)/t26?,27?,29?,31?,33-,34-,35-;20-,25?,26?,29?,30?,32+,33+,34+;25?,26?,28?,29?,31-,32-,33-/m010/s1
• InChIKey: BFDUPVZWPUUMSY-OWBNINFHSA-N
• XLogP: 14.07
• TPSA: 318.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1738.12
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?

The IUPAC name of (2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide (CID 157329846) is (2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide.

What is the SMILES notation for (2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?

The canonical SMILES for (2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide is C[C@@H](NC(=O)[C@@]1(O)CCC2C3CCC4=Cc5c(cnn5-c5ccc(F)cc5)C[C@]4(C)C3C(O)C[C@@]21C)c1ccccn1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)NCCc1cnccn1.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)NCc1ccc2nccn2c1.

What is the InChIKey of (2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?

The InChIKey is BFDUPVZWPUUMSY-OWBNINFHSA-N. The full InChI is InChI=1S/C35H38FN5O3.C34H39FN4O3.C33H38FN5O3/c1-33-16-22-19-39-41(25-7-5-24(36)6-8-25)28(22)15-23(33)4-9-26-27-11-12-35(44,34(27,2)17-29(42)31(26)33)32(43)38-18-21-3-10-30-37-13-14-40(30)20-21;1-20(27-6-4-5-15-36-27)38-31(41)34(42)14-13-26-25-12-7-22-16-28-21(19-37-39(28)24-10-8-23(35)9-11-24)17-32(22,2)30(25)29(40)18-33(26,34)3;1-31-16-20-18-38-39(24-6-4-22(34)5-7-24)27(20)15-21(31)3-8-25-26-9-11-33(42,32(26,2)17-28(40)29(25)31)30(41)37-12-10-23-19-35-13-14-36-23/h3,5-8,10,13-15,19-20,26-27,29,31,42,44H,4,9,11-12,16-18H2,1-2H3,(H,38,43);4-6,8-11,15-16,19-20,25-26,29-30,40,42H,7,12-14,17-18H2,1-3H3,(H,38,41);4-7,13-15,18-19,25-26,28-29,40,42H,3,8-12,16-17H2,1-2H3,(H,37,41)/t26?,27?,29?,31?,33-,34-,35-;20-,25?,26?,29?,30?,32+,33+,34+;25?,26?,28?,29?,31-,32-,33-/m010/s1.

What are the key properties of (2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?

(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide has a molecular weight of 1738.12 g/mol, XLogP of 14.07, 13 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(2-pyrazin-2-ylethyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide;(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide is sourced from PubChem (CID 157329846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).