2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide

C32H39ClFN7O4S — CID 139389287

IUPAC2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CC(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CN1
InChIInChI=1S/C32H39ClFN7O4S/c1-30(2)17-20(18-36-30)16-21(34)19-35-24-4-3-5-27(37-24)46(43,44)40-29(42)22-6-7-25(38-28(22)33)41-14-8-26(39-41)45-15-9-23-31(10-11-31)32(23)12-13-32/h3-8,14,20-21,23,36H,9-13,15-19H2,1-2H3,(H,35,37)(H,40,42)
InChIKeyNJXPNITYNBZLII-UHFFFAOYSA-N
MW672.23 g/mol
LogP4.92
Rot. Bonds13

About 2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide

2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 139389287) has the molecular formula C32H39ClFN7O4S and a molecular weight of 672.23 g/mol. Its IUPAC name is 2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID139389287
Molecular FormulaC32H39ClFN7O4S
Molecular Weight672.23 g/mol
Exact Mass671.25
IUPAC Name2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CC(CC(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CN1
InChIInChI=1S/C32H39ClFN7O4S/c1-30(2)17-20(18-36-30)16-21(34)19-35-24-4-3-5-27(37-24)46(43,44)40-29(42)22-6-7-25(38-28(22)33)41-14-8-26(39-41)45-15-9-23-31(10-11-31)32(23)12-13-32/h3-8,14,20-21,23,36H,9-13,15-19H2,1-2H3,(H,35,37)(H,40,42)
InChIKeyNJXPNITYNBZLII-UHFFFAOYSA-N
XLogP4.92
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.23
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]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-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]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-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide (CID 139389287) is 2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]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-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]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-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide is CC1(C)CC(CC(F)CNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5C6(CC6)C56CC6)n4)nc3Cl)n2)CN1.
What is the InChIKey of 2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is NJXPNITYNBZLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClFN7O4S/c1-30(2)17-20(18-36-30)16-21(34)19-35-24-4-3-5-27(37-24)46(43,44)40-29(42)22-6-7-25(38-28(22)33)41-14-8-26(39-41)45-15-9-23-31(10-11-31)32(23)12-13-32/h3-8,14,20-21,23,36H,9-13,15-19H2,1-2H3,(H,35,37)(H,40,42).
What are the key properties of 2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide?
2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 672.23 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[[3-(5,5-dimethylpyrrolidin-3-yl)-2-fluoropropyl]amino]-2-pyridinyl]sulfonyl]-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139389287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).