6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide

C29H33ClF2N8O4S — CID 171775335

IUPAC6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide
SMILESNCCCNC(=O)c1ccc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)nc1
InChIInChI=1S/C29H33ClF2N8O4S/c30-25-14-20(29(31,32)24-7-2-19(17-36-24)28(42)35-9-1-8-33)15-26(37-25)38-10-12-39(13-11-38)45(43,44)23-5-3-22(4-6-23)40-18-21(34)16-27(40)41/h2-7,14-15,17,21H,1,8-13,16,18,33-34H2,(H,35,42)/t21-/m1/s1
InChIKeyJRKLHMQVXJMXCS-OAQYLSRUSA-N
MW663.15 g/mol
LogP1.92
Rot. Bonds10

About 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide

6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide (PubChem CID 171775335) has the molecular formula C29H33ClF2N8O4S and a molecular weight of 663.15 g/mol. Its IUPAC name is 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide
PubChem CID171775335
Molecular FormulaC29H33ClF2N8O4S
Molecular Weight663.15 g/mol
Exact Mass662.20
IUPAC Name6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide
SMILESNCCCNC(=O)c1ccc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)nc1
InChIInChI=1S/C29H33ClF2N8O4S/c30-25-14-20(29(31,32)24-7-2-19(17-36-24)28(42)35-9-1-8-33)15-26(37-25)38-10-12-39(13-11-38)45(43,44)23-5-3-22(4-6-23)40-18-21(34)16-27(40)41/h2-7,14-15,17,21H,1,8-13,16,18,33-34H2,(H,35,42)/t21-/m1/s1
InChIKeyJRKLHMQVXJMXCS-OAQYLSRUSA-N
XLogP1.92
TPSA167.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.15
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide?
The IUPAC name of 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide (CID 171775335) is 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide is NCCCNC(=O)c1ccc(C(F)(F)c2cc(Cl)nc(N3CCN(S(=O)(=O)c4ccc(N5C[C@H](N)CC5=O)cc4)CC3)c2)nc1.
What is the InChIKey of 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide?
The InChIKey is JRKLHMQVXJMXCS-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33ClF2N8O4S/c30-25-14-20(29(31,32)24-7-2-19(17-36-24)28(42)35-9-1-8-33)15-26(37-25)38-10-12-39(13-11-38)45(43,44)23-5-3-22(4-6-23)40-18-21(34)16-27(40)41/h2-7,14-15,17,21H,1,8-13,16,18,33-34H2,(H,35,42)/t21-/m1/s1.
What are the key properties of 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide?
6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide has a molecular weight of 663.15 g/mol, XLogP of 1.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-[4-[(4R)-4-amino-2-oxopyrrolidin-1-yl]phenyl]sulfonylpiperazin-1-yl]-6-chloro-4-pyridinyl]-difluoromethyl]-N-(3-aminopropyl)pyridine-3-carboxamide is sourced from PubChem (CID 171775335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).