N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine

C31H36F6N4 — CID 10394022

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine (PubChem CID 10394022) has the molecular formula C31H36F6N4 and a molecular weight of 578.65 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine
• PubChem CID: 10394022
• Molecular Formula: C31H36F6N4
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.28
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine
• SMILES: CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnn(C)c1)CCC2
• InChI: InChI=1S/C31H36F6N4/c1-3-40(17-21-7-4-5-8-21)29-14-24-10-6-9-23(24)13-25(29)19-41(28-16-38-39(2)20-28)18-22-11-26(30(32,33)34)15-27(12-22)31(35,36)37/h11-16,20-21H,3-10,17-19H2,1-2H3
• InChIKey: UWUHNUNLSWFLLY-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine (CID 10394022) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine is CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnn(C)c1)CCC2.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine?

The InChIKey is UWUHNUNLSWFLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6N4/c1-3-40(17-21-7-4-5-8-21)29-14-24-10-6-9-23(24)13-25(29)19-41(28-16-38-39(2)20-28)18-22-11-26(30(32,33)34)15-27(12-22)31(35,36)37/h11-16,20-21H,3-10,17-19H2,1-2H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine has a molecular weight of 578.65 g/mol, XLogP of 8.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazol-4-amine is sourced from PubChem (CID 10394022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).