3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide

C30H34ClN7O3 — CID 152784455

About 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 152784455) has the molecular formula C30H34ClN7O3 and a molecular weight of 576.10 g/mol. Its IUPAC name is 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 152784455
• Molecular Formula: C30H34ClN7O3
• Molecular Weight: 576.10 g/mol
• Exact Mass: 575.24
• IUPAC Name: 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: Cc1cc(Cl)cc(N(C)C(=O)C[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5(C(N)=O)CC5)cc4)n3)C2)c1
• InChI: InChI=1S/C30H34ClN7O3/c1-18-12-21(31)15-23(13-18)37(2)25(39)14-19-4-3-11-38(17-19)24-16-34-26(27(32)40)28(36-24)35-22-7-5-20(6-8-22)30(9-10-30)29(33)41/h5-8,12-13,15-16,19H,3-4,9-11,14,17H2,1-2H3,(H2,32,40)(H2,33,41)(H,35,36)/t19-/m0/s1
• InChIKey: RULQDGHRKMZYOV-IBGZPJMESA-N
• XLogP: 4.07
• TPSA: 147.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.10
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide (CID 152784455) is 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide is Cc1cc(Cl)cc(N(C)C(=O)C[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5(C(N)=O)CC5)cc4)n3)C2)c1.

What is the InChIKey of 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is RULQDGHRKMZYOV-IBGZPJMESA-N. The full InChI is InChI=1S/C30H34ClN7O3/c1-18-12-21(31)15-23(13-18)37(2)25(39)14-19-4-3-11-38(17-19)24-16-34-26(27(32)40)28(36-24)35-22-7-5-20(6-8-22)30(9-10-30)29(33)41/h5-8,12-13,15-16,19H,3-4,9-11,14,17H2,1-2H3,(H2,32,40)(H2,33,41)(H,35,36)/t19-/m0/s1.

What are the key properties of 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 576.10 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-carbamoylcyclopropyl)anilino]-5-[(3S)-3-[2-(3-chloro-N,5-dimethylanilino)-2-oxoethyl]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 152784455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).