4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide

C29H39ClF2N8O4S — CID 171775315

About 4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide

4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide (PubChem CID 171775315) has the molecular formula C29H39ClF2N8O4S and a molecular weight of 669.20 g/mol. Its IUPAC name is 4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide
• PubChem CID: 171775315
• Molecular Formula: C29H39ClF2N8O4S
• Molecular Weight: 669.20 g/mol
• Exact Mass: 668.25
• IUPAC Name: 4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide
• SMILES: NCCCNC(=O)C1CCC(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)nc4)CC3)c2)CC1
• InChI: InChI=1S/C29H39ClF2N8O4S/c30-24-14-21(29(31,32)20-4-2-19(3-5-20)28(42)35-9-1-8-33)15-26(37-24)38-10-12-39(13-11-38)45(43,44)23-6-7-25(36-17-23)40-18-22(34)16-27(40)41/h6-7,14-15,17,19-20,22H,1-5,8-13,16,18,33-34H2,(H,35,42)/t19?,20?,22-/m1/s1
• InChIKey: RHHNVFXCQHPFAV-QETWGEEDSA-N
• XLogP: 2.07
• TPSA: 167.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.20
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide?

The IUPAC name of 4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide (CID 171775315) is 4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide is NCCCNC(=O)C1CCC(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)nc4)CC3)c2)CC1.

What is the InChIKey of 4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide?

The InChIKey is RHHNVFXCQHPFAV-QETWGEEDSA-N. The full InChI is InChI=1S/C29H39ClF2N8O4S/c30-24-14-21(29(31,32)20-4-2-19(3-5-20)28(42)35-9-1-8-33)15-26(37-24)38-10-12-39(13-11-38)45(43,44)23-6-7-25(36-17-23)40-18-22(34)16-27(40)41/h6-7,14-15,17,19-20,22H,1-5,8-13,16,18,33-34H2,(H,35,42)/t19?,20?,22-/m1/s1.

What are the key properties of 4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide?

4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide has a molecular weight of 669.20 g/mol, XLogP of 2.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[[6-[(4R)-4-amino-2-oxopyrrolidin-1-yl]-3-pyridinyl]sulfonyl]piperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 171775315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).