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

C23H23F4N5 — CID 66996643

IUPAC(3aR,4S,6aS)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESFc1ccc(-c2[nH]ncc2CN[C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)cc1
InChIInChI=1S/C23H23F4N5/c24-17-7-4-14(5-8-17)22-16(11-29-31-22)10-28-19-9-6-15-12-32(13-18(15)19)21-3-1-2-20(30-21)23(25,26)27/h1-5,7-8,11,15,18-19,28H,6,9-10,12-13H2,(H,29,31)/t15-,18+,19+/m1/s1
InChIKeySGUUVONVIBPGQM-MNEFBYGVSA-N
MW445.46 g/mol
LogP4.63
Rot. Bonds5

About (3aR,4S,6aS)-N-[[5-(4-fluorophenyl)-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-fluorophenyl)-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 66996643) has the molecular formula C23H23F4N5 and a molecular weight of 445.46 g/mol. Its IUPAC name is (3aR,4S,6aS)-N-[[5-(4-fluorophenyl)-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-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID66996643
Molecular FormulaC23H23F4N5
Molecular Weight445.46 g/mol
Exact Mass445.19
IUPAC Name(3aR,4S,6aS)-N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESFc1ccc(-c2[nH]ncc2CN[C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)cc1
InChIInChI=1S/C23H23F4N5/c24-17-7-4-14(5-8-17)22-16(11-29-31-22)10-28-19-9-6-15-12-32(13-18(15)19)21-3-1-2-20(30-21)23(25,26)27/h1-5,7-8,11,15,18-19,28H,6,9-10,12-13H2,(H,29,31)/t15-,18+,19+/m1/s1
InChIKeySGUUVONVIBPGQM-MNEFBYGVSA-N
XLogP4.63
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aS)-N-[[5-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 66996643) is (3aR,4S,6aS)-N-[[5-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is Fc1ccc(-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-fluorophenyl)-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 SGUUVONVIBPGQM-MNEFBYGVSA-N. The full InChI is InChI=1S/C23H23F4N5/c24-17-7-4-14(5-8-17)22-16(11-29-31-22)10-28-19-9-6-15-12-32(13-18(15)19)21-3-1-2-20(30-21)23(25,26)27/h1-5,7-8,11,15,18-19,28H,6,9-10,12-13H2,(H,29,31)/t15-,18+,19+/m1/s1.
What are the key properties of (3aR,4S,6aS)-N-[[5-(4-fluorophenyl)-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-fluorophenyl)-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 445.46 g/mol, XLogP of 4.63, 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-fluorophenyl)-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 66996643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).