(3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

C24H26F3N5 — CID 66997175

IUPAC(3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESCc1ccc(-c2[nH]ncc2CN[C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)cc1
InChIInChI=1S/C24H26F3N5/c1-15-5-7-16(8-6-15)23-18(12-29-31-23)11-28-20-10-9-17-13-32(14-19(17)20)22-4-2-3-21(30-22)24(25,26)27/h2-8,12,17,19-20,28H,9-11,13-14H2,1H3,(H,29,31)/t17-,19+,20+/m1/s1
InChIKeyNRHRCLLUICFLBX-HOJAQTOUSA-N
MW441.50 g/mol
LogP4.80
Rot. Bonds5

About (3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine

(3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (PubChem CID 66997175) has the molecular formula C24H26F3N5 and a molecular weight of 441.50 g/mol. Its IUPAC name is (3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.

Molecular Properties

Compound Name(3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID66997175
Molecular FormulaC24H26F3N5
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name(3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESCc1ccc(-c2[nH]ncc2CN[C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)cc1
InChIInChI=1S/C24H26F3N5/c1-15-5-7-16(8-6-15)23-18(12-29-31-23)11-28-20-10-9-17-13-32(14-19(17)20)22-4-2-3-21(30-22)24(25,26)27/h2-8,12,17,19-20,28H,9-11,13-14H2,1H3,(H,29,31)/t17-,19+,20+/m1/s1
InChIKeyNRHRCLLUICFLBX-HOJAQTOUSA-N
XLogP4.80
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The IUPAC name of (3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 66997175) is (3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine.
What is the SMILES notation for (3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The canonical SMILES for (3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is Cc1ccc(-c2[nH]ncc2CN[C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)cc1.
What is the InChIKey of (3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
The InChIKey is NRHRCLLUICFLBX-HOJAQTOUSA-N. The full InChI is InChI=1S/C24H26F3N5/c1-15-5-7-16(8-6-15)23-18(12-29-31-23)11-28-20-10-9-17-13-32(14-19(17)20)22-4-2-3-21(30-22)24(25,26)27/h2-8,12,17,19-20,28H,9-11,13-14H2,1H3,(H,29,31)/t17-,19+,20+/m1/s1.
What are the key properties of (3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine?
(3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine has a molecular weight of 441.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is sourced from PubChem (CID 66997175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).