3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide

C36H40N8O2 — CID 118114810

IUPAC3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3ccc(-c4ccccc4)nc3)C2)nc1Nc1ccc(C2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C36H40N8O2/c37-34(45)33-35(40-28-11-8-24(9-12-28)25-16-19-43(20-17-25)30-13-14-30)42-32(22-39-33)44-18-4-7-29(23-44)41-36(46)27-10-15-31(38-21-27)26-5-2-1-3-6-26/h1-3,5-6,8-12,15,21-22,25,29-30H,4,7,13-14,16-20,23H2,(H2,37,45)(H,40,42)(H,41,46)/t29-/m1/s1
InChIKeyWTGYQGCIJYXGGH-GDLZYMKVSA-N
MW616.77 g/mol
LogP5.12
Rot. Bonds9

About 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118114810) has the molecular formula C36H40N8O2 and a molecular weight of 616.77 g/mol. Its IUPAC name is 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID118114810
Molecular FormulaC36H40N8O2
Molecular Weight616.77 g/mol
Exact Mass616.33
IUPAC Name3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3ccc(-c4ccccc4)nc3)C2)nc1Nc1ccc(C2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C36H40N8O2/c37-34(45)33-35(40-28-11-8-24(9-12-28)25-16-19-43(20-17-25)30-13-14-30)42-32(22-39-33)44-18-4-7-29(23-44)41-36(46)27-10-15-31(38-21-27)26-5-2-1-3-6-26/h1-3,5-6,8-12,15,21-22,25,29-30H,4,7,13-14,16-20,23H2,(H2,37,45)(H,40,42)(H,41,46)/t29-/m1/s1
InChIKeyWTGYQGCIJYXGGH-GDLZYMKVSA-N
XLogP5.12
TPSA129.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (CID 118114810) is 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is NC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3ccc(-c4ccccc4)nc3)C2)nc1Nc1ccc(C2CCN(C3CC3)CC2)cc1.
What is the InChIKey of 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is WTGYQGCIJYXGGH-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H40N8O2/c37-34(45)33-35(40-28-11-8-24(9-12-28)25-16-19-43(20-17-25)30-13-14-30)42-32(22-39-33)44-18-4-7-29(23-44)41-36(46)27-10-15-31(38-21-27)26-5-2-1-3-6-26/h1-3,5-6,8-12,15,21-22,25,29-30H,4,7,13-14,16-20,23H2,(H2,37,45)(H,40,42)(H,41,46)/t29-/m1/s1.
What are the key properties of 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 616.77 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(6-phenylpyridine-3-carbonyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118114810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).