5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide

C31H36ClN7O2 — CID 118114827

IUPAC5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3cccc(Cl)c3)C2)nc1Nc1ccc(C2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C31H36ClN7O2/c32-23-4-1-3-22(17-23)31(41)36-25-5-2-14-39(19-25)27-18-34-28(29(33)40)30(37-27)35-24-8-6-20(7-9-24)21-12-15-38(16-13-21)26-10-11-26/h1,3-4,6-9,17-18,21,25-26H,2,5,10-16,19H2,(H2,33,40)(H,35,37)(H,36,41)/t25-/m1/s1
InChIKeyGVPNOZZNVLSCIV-RUZDIDTESA-N
MW574.13 g/mol
LogP4.71
Rot. Bonds8

About 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide

5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide (PubChem CID 118114827) has the molecular formula C31H36ClN7O2 and a molecular weight of 574.13 g/mol. Its IUPAC name is 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
PubChem CID118114827
Molecular FormulaC31H36ClN7O2
Molecular Weight574.13 g/mol
Exact Mass573.26
IUPAC Name5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3cccc(Cl)c3)C2)nc1Nc1ccc(C2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C31H36ClN7O2/c32-23-4-1-3-22(17-23)31(41)36-25-5-2-14-39(19-25)27-18-34-28(29(33)40)30(37-27)35-24-8-6-20(7-9-24)21-12-15-38(16-13-21)26-10-11-26/h1,3-4,6-9,17-18,21,25-26H,2,5,10-16,19H2,(H2,33,40)(H,35,37)(H,36,41)/t25-/m1/s1
InChIKeyGVPNOZZNVLSCIV-RUZDIDTESA-N
XLogP4.71
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.13
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide (CID 118114827) is 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide is NC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3cccc(Cl)c3)C2)nc1Nc1ccc(C2CCN(C3CC3)CC2)cc1.
What is the InChIKey of 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?
The InChIKey is GVPNOZZNVLSCIV-RUZDIDTESA-N. The full InChI is InChI=1S/C31H36ClN7O2/c32-23-4-1-3-22(17-23)31(41)36-25-5-2-14-39(19-25)27-18-34-28(29(33)40)30(37-27)35-24-8-6-20(7-9-24)21-12-15-38(16-13-21)26-10-11-26/h1,3-4,6-9,17-18,21,25-26H,2,5,10-16,19H2,(H2,33,40)(H,35,37)(H,36,41)/t25-/m1/s1.
What are the key properties of 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?
5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 574.13 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[4-(1-cyclopropylpiperidin-4-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 118114827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).