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

C29H29ClN6O2 — CID 118144246

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

N-[2-chloro-5-[3-[4-(2-methylpyrazol-3-yl)phenyl]azetidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 118144246) has the molecular formula C29H29ClN6O2 and a molecular weight of 529.04 g/mol. Its IUPAC name is N-[2-chloro-5-[3-[4-(2-methylpyrazol-3-yl)phenyl]azetidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[3-[4-(2-methylpyrazol-3-yl)phenyl]azetidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 118144246
• Molecular Formula: C29H29ClN6O2
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.20
• IUPAC Name: N-[2-chloro-5-[3-[4-(2-methylpyrazol-3-yl)phenyl]azetidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)Nc1ccc(C(=O)Nc2cc(C(=O)N3CC(c4ccc(-c5ccnn5C)cc4)C3)ccc2Cl)cn1
• InChI: InChI=1S/C29H29ClN6O2/c1-18(2)33-27-11-9-22(15-31-27)28(37)34-25-14-21(8-10-24(25)30)29(38)36-16-23(17-36)19-4-6-20(7-5-19)26-12-13-32-35(26)3/h4-15,18,23H,16-17H2,1-3H3,(H,31,33)(H,34,37)
• InChIKey: HYYMLXJDZJVXQT-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-chloro-5-[3-[4-(2-methylpyrazol-3-yl)phenyl]azetidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide (CID 118144246) is N-[2-chloro-5-[3-[4-(2-methylpyrazol-3-yl)phenyl]azetidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide.

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

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

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

The InChIKey is HYYMLXJDZJVXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O2/c1-18(2)33-27-11-9-22(15-31-27)28(37)34-25-14-21(8-10-24(25)30)29(38)36-16-23(17-36)19-4-6-20(7-5-19)26-12-13-32-35(26)3/h4-15,18,23H,16-17H2,1-3H3,(H,31,33)(H,34,37).

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

N-[2-chloro-5-[3-[4-(2-methylpyrazol-3-yl)phenyl]azetidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 529.04 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[3-[4-(2-methylpyrazol-3-yl)phenyl]azetidine-1-carbonyl]phenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118144246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).