2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C63H78ClN11O10S2 — CID 161130432

About 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 161130432) has the molecular formula C63H78ClN11O10S2 and a molecular weight of 1248.97 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

• Compound Name: 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• PubChem CID: 161130432
• Molecular Formula: C63H78ClN11O10S2
• Molecular Weight: 1248.97 g/mol
• Exact Mass: 1247.51
• IUPAC Name: 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
• SMILES: CC1(C)CC[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cccc(OCCC5(C)CC5)c4=O)nc3Cl)n2)C1.CC1(CCOc2cccn(-c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)c2=O)CC1
• InChI: InChI=1S/C32H40ClN5O5S.C31H38N6O5S/c1-31(2)14-13-22(21-31)7-5-18-34-25-9-4-10-27(35-25)44(41,42)37-29(39)23-11-12-26(36-28(23)33)38-19-6-8-24(30(38)40)43-20-17-32(3)15-16-32;1-30(2)19-21-7-5-16-32-24-9-4-10-26(33-24)43(40,41)35-28(38)22-11-12-25(34-27(22)37(30)20-21)36-17-6-8-23(29(36)39)42-18-15-31(3)13-14-31/h4,6,8-12,19,22H,5,7,13-18,20-21H2,1-3H3,(H,34,35)(H,37,39);4,6,8-12,17,21H,5,7,13-16,18-20H2,1-3H3,(H,32,33)(H,35,38)/t22-;21-/m10/s1
• InChIKey: UMCJOWPCJCAZRS-PDGCZZAKSA-N
• XLogP: 10.11
• TPSA: 267.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.97
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The IUPAC name of 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 161130432) is 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

What is the SMILES notation for 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The canonical SMILES for 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC1(C)CC[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cccc(OCCC5(C)CC5)c4=O)nc3Cl)n2)C1.CC1(CCOc2cccn(-c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)c2=O)CC1.

What is the InChIKey of 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

The InChIKey is UMCJOWPCJCAZRS-PDGCZZAKSA-N. The full InChI is InChI=1S/C32H40ClN5O5S.C31H38N6O5S/c1-31(2)14-13-22(21-31)7-5-18-34-25-9-4-10-27(35-25)44(41,42)37-29(39)23-11-12-26(36-28(23)33)38-19-6-8-24(30(38)40)43-20-17-32(3)15-16-32;1-30(2)19-21-7-5-16-32-24-9-4-10-26(33-24)43(40,41)35-28(38)22-11-12-25(34-27(22)37(30)20-21)36-17-6-8-23(29(36)39)42-18-15-31(3)13-14-31/h4,6,8-12,19,22H,5,7,13-18,20-21H2,1-3H3,(H,34,35)(H,37,39);4,6,8-12,17,21H,5,7,13-16,18-20H2,1-3H3,(H,32,33)(H,35,38)/t22-;21-/m10/s1.

What are the key properties of 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?

2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 1248.97 g/mol, XLogP of 10.11, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[6-[3-[(1S)-3,3-dimethylcyclopentyl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]pyridine-3-carboxamide;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxo-1-pyridinyl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 161130432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).