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

C23H22F5N5 — CID 66997481

IUPAC(3aR,4S,6aS)-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESFc1cc(F)cc(-c2[nH]ncc2CN[C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)c1
InChIInChI=1S/C23H22F5N5/c24-16-6-14(7-17(25)8-16)22-15(10-30-32-22)9-29-19-5-4-13-11-33(12-18(13)19)21-3-1-2-20(31-21)23(26,27)28/h1-3,6-8,10,13,18-19,29H,4-5,9,11-12H2,(H,30,32)/t13-,18+,19+/m1/s1
InChIKeyWWJZXQVOBQINQJ-VMDGZTHMSA-N
MW463.45 g/mol
LogP4.77
Rot. Bonds5

About (3aR,4S,6aS)-N-[[5-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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 66997481) has the molecular formula C23H22F5N5 and a molecular weight of 463.45 g/mol. Its IUPAC name is (3aR,4S,6aS)-N-[[5-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID66997481
Molecular FormulaC23H22F5N5
Molecular Weight463.45 g/mol
Exact Mass463.18
IUPAC Name(3aR,4S,6aS)-N-[[5-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESFc1cc(F)cc(-c2[nH]ncc2CN[C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)c1
InChIInChI=1S/C23H22F5N5/c24-16-6-14(7-17(25)8-16)22-15(10-30-32-22)9-29-19-5-4-13-11-33(12-18(13)19)21-3-1-2-20(31-21)23(26,27)28/h1-3,6-8,10,13,18-19,29H,4-5,9,11-12H2,(H,30,32)/t13-,18+,19+/m1/s1
InChIKeyWWJZXQVOBQINQJ-VMDGZTHMSA-N
XLogP4.77
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aS)-N-[[5-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 66997481) is (3aR,4S,6aS)-N-[[5-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is Fc1cc(F)cc(-c2[nH]ncc2CN[C@H]2CC[C@@H]3CN(c4cccc(C(F)(F)F)n4)C[C@@H]32)c1.
What is the InChIKey of (3aR,4S,6aS)-N-[[5-(3,5-difluorophenyl)-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 WWJZXQVOBQINQJ-VMDGZTHMSA-N. The full InChI is InChI=1S/C23H22F5N5/c24-16-6-14(7-17(25)8-16)22-15(10-30-32-22)9-29-19-5-4-13-11-33(12-18(13)19)21-3-1-2-20(31-21)23(26,27)28/h1-3,6-8,10,13,18-19,29H,4-5,9,11-12H2,(H,30,32)/t13-,18+,19+/m1/s1.
What are the key properties of (3aR,4S,6aS)-N-[[5-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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 463.45 g/mol, XLogP of 4.77, 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-(3,5-difluorophenyl)-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 66997481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).