5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide

C31H35F2N7O2 — CID 145201377

IUPAC5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3ccc(C4CC4)cc3)C2)nc1Nc1ccc(N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C31H35F2N7O2/c32-31(33)13-16-39(17-14-31)25-11-9-23(10-12-25)36-29-27(28(34)41)35-18-26(38-29)40-15-1-2-24(19-40)37-30(42)22-7-5-21(6-8-22)20-3-4-20/h5-12,18,20,24H,1-4,13-17,19H2,(H2,34,41)(H,36,38)(H,37,42)/t24-/m1/s1
InChIKeyVHEWCSWIMYLXCF-XMMPIXPASA-N
MW575.66 g/mol
LogP4.83
Rot. Bonds8

About 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide

5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide (PubChem CID 145201377) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide
PubChem CID145201377
Molecular FormulaC31H35F2N7O2
Molecular Weight575.66 g/mol
Exact Mass575.28
IUPAC Name5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3ccc(C4CC4)cc3)C2)nc1Nc1ccc(N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C31H35F2N7O2/c32-31(33)13-16-39(17-14-31)25-11-9-23(10-12-25)36-29-27(28(34)41)35-18-26(38-29)40-15-1-2-24(19-40)37-30(42)22-7-5-21(6-8-22)20-3-4-20/h5-12,18,20,24H,1-4,13-17,19H2,(H2,34,41)(H,36,38)(H,37,42)/t24-/m1/s1
InChIKeyVHEWCSWIMYLXCF-XMMPIXPASA-N
XLogP4.83
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118114831
5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118115154
3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115364
5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 145200985
N-[(3R)-1-[5-carbamoyl-6-[4-(oxan-4-yl)anilino]pyrazin-2-yl]piperidin-3-yl]imidazo[1,2-a]pyridine-6-carboxamide
CID 118115265
5-[(3R)-3-(cyclohexanecarbonylamino)piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 129156598
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(3R)-3-[(5-fluoropyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 118114674
3-(4-cyclohexylanilino)-5-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115170
5-[3-(cyclooctanecarbonylamino)piperidin-1-yl]-3-[4-(1-methylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 123635494
3-[4-(dimethylcarbamoyl)anilino]-5-[3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
CID 118115397
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115244
5-(3-acetamidopiperidin-1-yl)-3-(4-fluoroanilino)pyrazine-2-carboxamide
CID 123243171

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide (CID 145201377) is 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide is NC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3ccc(C4CC4)cc3)C2)nc1Nc1ccc(N2CCC(F)(F)CC2)cc1.
What is the InChIKey of 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide?
The InChIKey is VHEWCSWIMYLXCF-XMMPIXPASA-N. The full InChI is InChI=1S/C31H35F2N7O2/c32-31(33)13-16-39(17-14-31)25-11-9-23(10-12-25)36-29-27(28(34)41)35-18-26(38-29)40-15-1-2-24(19-40)37-30(42)22-7-5-21(6-8-22)20-3-4-20/h5-12,18,20,24H,1-4,13-17,19H2,(H2,34,41)(H,36,38)(H,37,42)/t24-/m1/s1.
What are the key properties of 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide?
5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 575.66 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(4-cyclopropylbenzoyl)amino]piperidin-1-yl]-3-[4-(4,4-difluoropiperidin-1-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 145201377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).