N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide

C31H33ClN6O3 — CID 118143659

About N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide

N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 118143659) has the molecular formula C31H33ClN6O3 and a molecular weight of 573.10 g/mol. Its IUPAC name is N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 118143659
• Molecular Formula: C31H33ClN6O3
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.23
• IUPAC Name: N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)Nc1ccc(C(=O)Nc2cc(C(=O)N3CC[C@H](c4ccc(-c5ccnn5C)cc4)[C@@H](O)C3)ccc2Cl)cn1
• InChI: InChI=1S/C31H33ClN6O3/c1-19(2)35-29-11-9-23(17-33-29)30(40)36-26-16-22(8-10-25(26)32)31(41)38-15-13-24(28(39)18-38)20-4-6-21(7-5-20)27-12-14-34-37(27)3/h4-12,14,16-17,19,24,28,39H,13,15,18H2,1-3H3,(H,33,35)(H,36,40)/t24-,28+/m1/s1
• InChIKey: SKYANVUYUYPKTA-YWEHKCAJSA-N
• XLogP: 5.20
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide (CID 118143659) is N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?

The canonical SMILES for N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1ccc(C(=O)Nc2cc(C(=O)N3CC[C@H](c4ccc(-c5ccnn5C)cc4)[C@@H](O)C3)ccc2Cl)cn1.

What is the InChIKey of N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?

The InChIKey is SKYANVUYUYPKTA-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H33ClN6O3/c1-19(2)35-29-11-9-23(17-33-29)30(40)36-26-16-22(8-10-25(26)32)31(41)38-15-13-24(28(39)18-38)20-4-6-21(7-5-20)27-12-14-34-37(27)3/h4-12,14,16-17,19,24,28,39H,13,15,18H2,1-3H3,(H,33,35)(H,36,40)/t24-,28+/m1/s1.

What are the key properties of N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?

N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 573.10 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[(3R,4R)-3-hydroxy-4-[4-(2-methylpyrazol-3-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118143659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).