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

C₂₉H₂₇ClN₆O — CID 122193800

About 2-chloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-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)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 122193800) has the molecular formula C₂₉H₂₇ClN₆O and a molecular weight of 511.03 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-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)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 122193800
• Molecular Formula: C₂₉H₂₇ClN₆O
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.19
• IUPAC Name: 2-chloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: Cc1cccc([C@@]2(NC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)c1
• InChI: InChI=1S/C29H27ClN6O/c1-18-5-4-6-21(13-18)29(12-11-26-24(15-29)27-10-7-19(2)16-35(27)34-26)32-28(37)23-9-8-22(14-25(23)30)36-17-31-20(3)33-36/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,32,37)/t29-/m1/s1
• InChIKey: SILRZZWCKSMQPX-GDLZYMKVSA-N
• XLogP: 5.31
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-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)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 122193800) is 2-chloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-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)-8-methyl-2-(3-methylphenyl)-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)-8-methyl-2-(3-methylphenyl)-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1cccc([C@@]2(NC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)CCc3nn4cc(C)ccc4c3C2)c1.

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

The InChIKey is SILRZZWCKSMQPX-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H27ClN6O/c1-18-5-4-6-21(13-18)29(12-11-26-24(15-29)27-10-7-19(2)16-35(27)34-26)32-28(37)23-9-8-22(14-25(23)30)36-17-31-20(3)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)-8-methyl-2-(3-methylphenyl)-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)-8-methyl-2-(3-methylphenyl)-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 511.03 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2R)-8-methyl-2-(3-methylphenyl)-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 122193800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122193800 — identifiers, structure, computed properties (public domain)

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