6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide

C28H29N3O4S — CID 174592305

IUPAC6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide
SMILESC=CC(C1CCCC1)S(=O)(=O)c1ccc(C(=O)N[C@@H]2COc3cccc(-c4ccncc4)c3C2)cn1
InChIInChI=1S/C28H29N3O4S/c1-2-26(20-6-3-4-7-20)36(33,34)27-11-10-21(17-30-27)28(32)31-22-16-24-23(19-12-14-29-15-13-19)8-5-9-25(24)35-18-22/h2,5,8-15,17,20,22,26H,1,3-4,6-7,16,18H2,(H,31,32)/t22-,26?/m0/s1
InChIKeyDRKOYZQMAUNHFX-CHQVSRGASA-N
MW503.62 g/mol
LogP4.40
Rot. Bonds7

About 6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide

6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide (PubChem CID 174592305) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide
PubChem CID174592305
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide
SMILESC=CC(C1CCCC1)S(=O)(=O)c1ccc(C(=O)N[C@@H]2COc3cccc(-c4ccncc4)c3C2)cn1
InChIInChI=1S/C28H29N3O4S/c1-2-26(20-6-3-4-7-20)36(33,34)27-11-10-21(17-30-27)28(32)31-22-16-24-23(19-12-14-29-15-13-19)8-5-9-25(24)35-18-22/h2,5,8-15,17,20,22,26H,1,3-4,6-7,16,18H2,(H,31,32)/t22-,26?/m0/s1
InChIKeyDRKOYZQMAUNHFX-CHQVSRGASA-N
XLogP4.40
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813557
N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 66813859
N-cyclopropyl-6-[2-(2,5-dimethylphenoxy)ethylsulfanyl]pyridine-3-carboxamide
CID 40011595
N-((1-(2-(methylthio)nicotinoyl)piperidin-4-yl)methyl)-9H-xanthene-9-carboxamide
CID 49691341
S-[(3S,5S)-5-[[4-[2-(4-fluorophenyl)ethyl]-3-[[(2R)-4-methylsulfonylbutan-2-yl]carbamoyl]phenoxy]methyl]pyrrolidin-3-yl] pyridine-3-carbothioate
CID 58697171
N-[(3S)-5-(2-methoxypyridin-4-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 66813431
N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 66813436
N-[(3S)-5-(6-methylsulfonylpyridin-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-[2-(2,2,2-trifluoroethoxy)ethoxy]pyridine-3-carboxamide
CID 66813619
N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 66813685
6-(1,3-difluoropropan-2-yloxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide
CID 66813903
N-[(3S)-5-(6-methoxypyridin-3-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
CID 66813923
6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide
CID 87165772

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide (CID 174592305) is 6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide is C=CC(C1CCCC1)S(=O)(=O)c1ccc(C(=O)N[C@@H]2COc3cccc(-c4ccncc4)c3C2)cn1.
What is the InChIKey of 6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide?
The InChIKey is DRKOYZQMAUNHFX-CHQVSRGASA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-2-26(20-6-3-4-7-20)36(33,34)27-11-10-21(17-30-27)28(32)31-22-16-24-23(19-12-14-29-15-13-19)8-5-9-25(24)35-18-22/h2,5,8-15,17,20,22,26H,1,3-4,6-7,16,18H2,(H,31,32)/t22-,26?/m0/s1.
What are the key properties of 6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide?
6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide has a molecular weight of 503.62 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclopentylprop-2-enylsulfonyl)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 174592305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).