(3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine

C31H32F6N4 — CID 87239230

IUPAC(3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine
SMILESCCCCCCN1CC[C@H](Nc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)C1
InChIInChI=1S/C31H32F6N4/c1-2-3-4-5-14-40-15-13-23(18-40)38-22-11-9-20(10-12-22)30-24-7-6-8-26(31(35,36)37)29(24)39-41(30)19-25-27(33)16-21(32)17-28(25)34/h6-12,16-17,23,38H,2-5,13-15,18-19H2,1H3/t23-/m0/s1
InChIKeyXPJIHQQTGYPBFI-QHCPKHFHSA-N
MW574.61 g/mol
LogP8.25
Rot. Bonds10

About (3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine

(3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine (PubChem CID 87239230) has the molecular formula C31H32F6N4 and a molecular weight of 574.61 g/mol. Its IUPAC name is (3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine
PubChem CID87239230
Molecular FormulaC31H32F6N4
Molecular Weight574.61 g/mol
Exact Mass574.25
IUPAC Name(3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine
SMILESCCCCCCN1CC[C@H](Nc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)C1
InChIInChI=1S/C31H32F6N4/c1-2-3-4-5-14-40-15-13-23(18-40)38-22-11-9-20(10-12-22)30-24-7-6-8-26(31(35,36)37)29(24)39-41(30)19-25-27(33)16-21(32)17-28(25)34/h6-12,16-17,23,38H,2-5,13-15,18-19H2,1H3/t23-/m0/s1
InChIKeyXPJIHQQTGYPBFI-QHCPKHFHSA-N
XLogP8.25
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine (CID 87239230) is (3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine is CCCCCCN1CC[C@H](Nc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)cc2)C1.
What is the InChIKey of (3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine?
The InChIKey is XPJIHQQTGYPBFI-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H32F6N4/c1-2-3-4-5-14-40-15-13-23(18-40)38-22-11-9-20(10-12-22)30-24-7-6-8-26(31(35,36)37)29(24)39-41(30)19-25-27(33)16-21(32)17-28(25)34/h6-12,16-17,23,38H,2-5,13-15,18-19H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine?
(3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine has a molecular weight of 574.61 g/mol, XLogP of 8.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-hexyl-N-[4-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 87239230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).