2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C29H27ClN6O2 — CID 122193881

About 2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 122193881) has the molecular formula C29H27ClN6O2 and a molecular weight of 527.03 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 122193881
• Molecular Formula: C29H27ClN6O2
• Molecular Weight: 527.03 g/mol
• Exact Mass: 526.19
• IUPAC Name: 2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: COc1cccc([C@@]2(NC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)c1
• InChI: InChI=1S/C29H27ClN6O2/c1-18-7-10-27-24-15-29(12-11-26(24)34-35(27)16-18,20-5-4-6-22(13-20)38-3)32-28(37)23-9-8-21(14-25(23)30)36-17-31-19(2)33-36/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,32,37)/t29-/m1/s1
• InChIKey: YACPQHDRWPIYKE-GDLZYMKVSA-N
• XLogP: 5.01
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.03
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of 2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 122193881) is 2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

What is the SMILES notation for 2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The canonical SMILES for 2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is COc1cccc([C@@]2(NC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)c1.

What is the InChIKey of 2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is YACPQHDRWPIYKE-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H27ClN6O2/c1-18-7-10-27-24-15-29(12-11-26(24)34-35(27)16-18,20-5-4-6-22(13-20)38-3)32-28(37)23-9-8-21(14-25(23)30)36-17-31-19(2)33-36/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,32,37)/t29-/m1/s1.

What are the key properties of 2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 527.03 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2R)-2-(3-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 122193881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).