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2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide

C31H39ClN6O4S — CID 158069938

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC[C@@H](CCCn2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)C1
InChIInChI=1S/C31H39ClN6O4S/c1-29(2)11-7-21(20-29)4-3-16-37-17-9-26(35-37)43(40,41)36-28(39)22-5-6-24(33-27(22)32)38-18-8-25(34-38)42-19-10-23-30(12-13-30)31(23)14-15-31/h5-6,8-9,17-18,21,23H,3-4,7,10-16,19-20H2,1-2H3,(H,36,39)/t21-/m1/s1
InChIKeyKOOPBZOQOHXEEZ-OAQYLSRUSA-N
MW627.21 g/mol
LogP5.80
Rot. Bonds12

About 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 158069938) has the molecular formula C31H39ClN6O4S and a molecular weight of 627.21 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID158069938
Molecular FormulaC31H39ClN6O4S
Molecular Weight627.21 g/mol
Exact Mass626.24
IUPAC Name2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC[C@@H](CCCn2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)C1
InChIInChI=1S/C31H39ClN6O4S/c1-29(2)11-7-21(20-29)4-3-16-37-17-9-26(35-37)43(40,41)36-28(39)22-5-6-24(33-27(22)32)38-18-8-25(34-38)42-19-10-23-30(12-13-30)31(23)14-15-31/h5-6,8-9,17-18,21,23H,3-4,7,10-16,19-20H2,1-2H3,(H,36,39)/t21-/m1/s1
InChIKeyKOOPBZOQOHXEEZ-OAQYLSRUSA-N
XLogP5.80
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.21
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide (CID 158069938) is 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)CC[C@@H](CCCn2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)C1.
What is the InChIKey of 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is KOOPBZOQOHXEEZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H39ClN6O4S/c1-29(2)11-7-21(20-29)4-3-16-37-17-9-26(35-37)43(40,41)36-28(39)22-5-6-24(33-27(22)32)38-18-8-25(34-38)42-19-10-23-30(12-13-30)31(23)14-15-31/h5-6,8-9,17-18,21,23H,3-4,7,10-16,19-20H2,1-2H3,(H,36,39)/t21-/m1/s1.
What are the key properties of 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 627.21 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[3-[(1S)-3,3-dimethylcyclopentyl]propyl]pyrazol-3-yl]sulfonyl-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 158069938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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