N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide

C35H42ClF3N6O4 — CID 87065613

About N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide

N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide (PubChem CID 87065613) has the molecular formula C35H42ClF3N6O4 and a molecular weight of 703.21 g/mol. Its IUPAC name is N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide
• PubChem CID: 87065613
• Molecular Formula: C35H42ClF3N6O4
• Molecular Weight: 703.21 g/mol
• Exact Mass: 702.29
• IUPAC Name: N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide
• SMILES: Cn1nc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)C[C@H]3COC3CCC(C=O)CC3)cc2Cl)c2ccccc21
• InChI: InChI=1S/C35H42ClF3N6O4/c1-42-31-5-3-2-4-28(31)33(41-42)34(48)40-30-11-8-24(16-29(30)36)17-32(47)45-19-25(44-14-12-43(13-15-44)22-35(37,38)39)18-26(45)21-49-27-9-6-23(20-46)7-10-27/h2-5,8,11,16,20,23,25-27H,6-7,9-10,12-15,17-19,21-22H2,1H3,(H,40,48)/t23?,25-,26-,27?/m0/s1
• InChIKey: MGDMDIMGNPHHTE-ABAFUQQESA-N
• XLogP: 4.95
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.21
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide?

The IUPAC name of N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide (CID 87065613) is N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide.

What is the SMILES notation for N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide?

The canonical SMILES for N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide is Cn1nc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](N4CCN(CC(F)(F)F)CC4)C[C@H]3COC3CCC(C=O)CC3)cc2Cl)c2ccccc21.

What is the InChIKey of N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide?

The InChIKey is MGDMDIMGNPHHTE-ABAFUQQESA-N. The full InChI is InChI=1S/C35H42ClF3N6O4/c1-42-31-5-3-2-4-28(31)33(41-42)34(48)40-30-11-8-24(16-29(30)36)17-32(47)45-19-25(44-14-12-43(13-15-44)22-35(37,38)39)18-26(45)21-49-27-9-6-23(20-46)7-10-27/h2-5,8,11,16,20,23,25-27H,6-7,9-10,12-15,17-19,21-22H2,1H3,(H,40,48)/t23?,25-,26-,27?/m0/s1.

What are the key properties of N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide?

N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide has a molecular weight of 703.21 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[2-[(2S,4S)-2-[(4-formylcyclohexyl)oxymethyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-oxoethyl]phenyl]-1-methylindazole-3-carboxamide is sourced from PubChem (CID 87065613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).