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

C37H41N7O2 — CID 140731353

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

3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 140731353) has the molecular formula C37H41N7O2 and a molecular weight of 615.78 g/mol. Its IUPAC name is 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 140731353
• Molecular Formula: C37H41N7O2
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.33
• IUPAC Name: 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: NC(=O)c1ncc(N2CCC[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)C2)nc1Nc1ccc(C2CCN(C3CC3)CC2)cc1
• InChI: InChI=1S/C37H41N7O2/c38-35(45)34-36(40-30-12-8-27(9-13-30)28-18-21-43(22-19-28)32-16-17-32)42-33(23-39-34)44-20-4-7-29(24-44)37(46)41-31-14-10-26(11-15-31)25-5-2-1-3-6-25/h1-3,5-6,8-15,23,28-29,32H,4,7,16-22,24H2,(H2,38,45)(H,40,42)(H,41,46)/t29-/m1/s1
• InChIKey: KSCHPSUMLAMYRM-GDLZYMKVSA-N
• XLogP: 6.18
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide (CID 140731353) is 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide is NC(=O)c1ncc(N2CCC[C@@H](C(=O)Nc3ccc(-c4ccccc4)cc3)C2)nc1Nc1ccc(C2CCN(C3CC3)CC2)cc1.

What is the InChIKey of 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is KSCHPSUMLAMYRM-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H41N7O2/c38-35(45)34-36(40-30-12-8-27(9-13-30)28-18-21-43(22-19-28)32-16-17-32)42-33(23-39-34)44-20-4-7-29(24-44)37(46)41-31-14-10-26(11-15-31)25-5-2-1-3-6-25/h1-3,5-6,8-15,23,28-29,32H,4,7,16-22,24H2,(H2,38,45)(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-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 615.78 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[(3R)-3-[(4-phenylphenyl)carbamoyl]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 140731353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).