2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide

C31H36ClF3N6O5S — CID 139416700

IUPAC2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cccc(OCCC5(C(F)(F)F)CC5)c4=O)nc3Cl)n2)CN1
InChIInChI=1S/C31H36ClF3N6O5S/c1-29(2)18-20(19-37-29)6-4-15-36-23-8-3-9-25(38-23)47(44,45)40-27(42)21-10-11-24(39-26(21)32)41-16-5-7-22(28(41)43)46-17-14-30(12-13-30)31(33,34)35/h3,5,7-11,16,20,37H,4,6,12-15,17-19H2,1-2H3,(H,36,38)(H,40,42)/t20-/m0/s1
InChIKeyDHRUUQFRQPYHNZ-FQEVSTJZSA-N
MW697.18 g/mol
LogP5.09
Rot. Bonds13

About 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide

2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide (PubChem CID 139416700) has the molecular formula C31H36ClF3N6O5S and a molecular weight of 697.18 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide
PubChem CID139416700
Molecular FormulaC31H36ClF3N6O5S
Molecular Weight697.18 g/mol
Exact Mass696.21
IUPAC Name2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cccc(OCCC5(C(F)(F)F)CC5)c4=O)nc3Cl)n2)CN1
InChIInChI=1S/C31H36ClF3N6O5S/c1-29(2)18-20(19-37-29)6-4-15-36-23-8-3-9-25(38-23)47(44,45)40-27(42)21-10-11-24(39-26(21)32)41-16-5-7-22(28(41)43)46-17-14-30(12-13-30)31(33,34)35/h3,5,7-11,16,20,37H,4,6,12-15,17-19H2,1-2H3,(H,36,38)(H,40,42)/t20-/m0/s1
InChIKeyDHRUUQFRQPYHNZ-FQEVSTJZSA-N
XLogP5.09
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.18
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide with MolForge

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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-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide (CID 139416700) is 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]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-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide is CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(-n4cccc(OCCC5(C(F)(F)F)CC5)c4=O)nc3Cl)n2)CN1.
What is the InChIKey of 2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide?
The InChIKey is DHRUUQFRQPYHNZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H36ClF3N6O5S/c1-29(2)18-20(19-37-29)6-4-15-36-23-8-3-9-25(38-23)47(44,45)40-27(42)21-10-11-24(39-26(21)32)41-16-5-7-22(28(41)43)46-17-14-30(12-13-30)31(33,34)35/h3,5,7-11,16,20,37H,4,6,12-15,17-19H2,1-2H3,(H,36,38)(H,40,42)/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-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide?
2-chloro-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide has a molecular weight of 697.18 g/mol, XLogP of 5.09, 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-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]-6-[2-oxo-3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 139416700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).