[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid

C29H31ClN6O2 — CID 87717838

About [(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid

[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 87717838) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is [(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid
• PubChem CID: 87717838
• Molecular Formula: C29H31ClN6O2
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.22
• IUPAC Name: [(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid
• SMILES: Cc1[nH]nc2ccc(-c3cc(NC[C@@](Cc4c[nH]c5ccccc45)(NC(=O)O)C(C)(C)C)cnc3Cl)cc12
• InChI: InChI=1S/C29H31ClN6O2/c1-17-22-11-18(9-10-25(22)36-35-17)23-12-20(15-32-26(23)30)33-16-29(28(2,3)4,34-27(37)38)13-19-14-31-24-8-6-5-7-21(19)24/h5-12,14-15,31,33-34H,13,16H2,1-4H3,(H,35,36)(H,37,38)/t29-/m1/s1
• InChIKey: COFJXHLQIWENLK-GDLZYMKVSA-N
• XLogP: 6.78
• TPSA: 118.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid (CID 87717838) is [(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid is Cc1[nH]nc2ccc(-c3cc(NC[C@@](Cc4c[nH]c5ccccc45)(NC(=O)O)C(C)(C)C)cnc3Cl)cc12.

What is the InChIKey of [(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid?

The InChIKey is COFJXHLQIWENLK-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c1-17-22-11-18(9-10-25(22)36-35-17)23-12-20(15-32-26(23)30)33-16-29(28(2,3)4,34-27(37)38)13-19-14-31-24-8-6-5-7-21(19)24/h5-12,14-15,31,33-34H,13,16H2,1-4H3,(H,35,36)(H,37,38)/t29-/m1/s1.

What are the key properties of [(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid?

[(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 531.06 g/mol, XLogP of 6.78, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]-2-(1H-indol-3-ylmethyl)-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87717838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).