2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

C30H37ClFN5O4S — CID 139416360

IUPAC2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CNC(C)(C)C4)n3)c(Cl)n2)c1
InChIInChI=1S/C30H37ClFN5O4S/c1-19(2)18-41-23-14-21(13-22(32)15-23)25-11-10-24(28(31)35-25)29(38)37-42(39,40)27-9-5-8-26(36-27)33-12-6-7-20-16-30(3,4)34-17-20/h5,8-11,13-15,19-20,34H,6-7,12,16-18H2,1-4H3,(H,33,36)(H,37,38)/t20-/m0/s1
InChIKeyVURRWPQGIXDEAP-FQEVSTJZSA-N
MW618.18 g/mol
LogP5.67
Rot. Bonds12

About 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 139416360) has the molecular formula C30H37ClFN5O4S and a molecular weight of 618.18 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
PubChem CID139416360
Molecular FormulaC30H37ClFN5O4S
Molecular Weight618.18 g/mol
Exact Mass617.22
IUPAC Name2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CNC(C)(C)C4)n3)c(Cl)n2)c1
InChIInChI=1S/C30H37ClFN5O4S/c1-19(2)18-41-23-14-21(13-22(32)15-23)25-11-10-24(28(31)35-25)29(38)37-42(39,40)27-9-5-8-26(36-27)33-12-6-7-20-16-30(3,4)34-17-20/h5,8-11,13-15,19-20,34H,6-7,12,16-18H2,1-4H3,(H,33,36)(H,37,38)/t20-/m0/s1
InChIKeyVURRWPQGIXDEAP-FQEVSTJZSA-N
XLogP5.67
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.18
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 139416360) is 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CNC(C)(C)C4)n3)c(Cl)n2)c1.
What is the InChIKey of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is VURRWPQGIXDEAP-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H37ClFN5O4S/c1-19(2)18-41-23-14-21(13-22(32)15-23)25-11-10-24(28(31)35-25)29(38)37-42(39,40)27-9-5-8-26(36-27)33-12-6-7-20-16-30(3,4)34-17-20/h5,8-11,13-15,19-20,34H,6-7,12,16-18H2,1-4H3,(H,33,36)(H,37,38)/t20-/m0/s1.
What are the key properties of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 618.18 g/mol, XLogP of 5.67, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 139416360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).