2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile

C29H32BrClF3N9O2 — CID 167251606

About 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile (PubChem CID 167251606) has the molecular formula C29H32BrClF3N9O2 and a molecular weight of 710.99 g/mol. Its IUPAC name is 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile
• PubChem CID: 167251606
• Molecular Formula: C29H32BrClF3N9O2
• Molecular Weight: 710.99 g/mol
• Exact Mass: 709.15
• IUPAC Name: 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile
• SMILES: Cc1cc2[nH]ncc2c(C2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)C(F)(F)F)[C@@H](CC#N)C4)c3CN2Br)c1Cl
• InChI: InChI=1S/C29H32BrClF3N9O2/c1-16-10-22-19(12-36-39-22)24(25(16)31)23-11-21-20(14-43(23)30)26(38-28(37-21)45-15-18-4-3-7-40(18)2)41-8-9-42(17(13-41)5-6-35)27(44)29(32,33)34/h10,12,17-18,23H,3-5,7-9,11,13-15H2,1-2H3,(H,36,39)/t17-,18-,23?/m0/s1
• InChIKey: ARHLJBVXOQCQMY-JOHXPNBHSA-N
• XLogP: 4.69
• TPSA: 117.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.99
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile (CID 167251606) is 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile is Cc1cc2[nH]ncc2c(C2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)C(F)(F)F)[C@@H](CC#N)C4)c3CN2Br)c1Cl.

What is the InChIKey of 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile?

The InChIKey is ARHLJBVXOQCQMY-JOHXPNBHSA-N. The full InChI is InChI=1S/C29H32BrClF3N9O2/c1-16-10-22-19(12-36-39-22)24(25(16)31)23-11-21-20(14-43(23)30)26(38-28(37-21)45-15-18-4-3-7-40(18)2)41-8-9-42(17(13-41)5-6-35)27(44)29(32,33)34/h10,12,17-18,23H,3-5,7-9,11,13-15H2,1-2H3,(H,36,39)/t17-,18-,23?/m0/s1.

What are the key properties of 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile has a molecular weight of 710.99 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-bromo-7-(5-chloro-6-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroacetyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167251606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).