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

C18H22F3N5 — CID 66997195

IUPAC(3aR,4S,6aS)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESCc1[nH]ncc1CN[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C18H22F3N5/c1-11-13(8-23-25-11)7-22-15-6-5-12-9-26(10-14(12)15)17-4-2-3-16(24-17)18(19,20)21/h2-4,8,12,14-15,22H,5-7,9-10H2,1H3,(H,23,25)/t12-,14+,15+/m1/s1
InChIKeyYFZGCRAJFBUPNB-SNPRPXQTSA-N
MW365.40 g/mol
LogP3.14
Rot. Bonds4

About (3aR,4S,6aS)-N-[(5-methyl-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-methyl-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 66997195) has the molecular formula C18H22F3N5 and a molecular weight of 365.40 g/mol. Its IUPAC name is (3aR,4S,6aS)-N-[(5-methyl-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-methyl-1H-pyrazol-4-yl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
PubChem CID66997195
Molecular FormulaC18H22F3N5
Molecular Weight365.40 g/mol
Exact Mass365.18
IUPAC Name(3aR,4S,6aS)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
SMILESCc1[nH]ncc1CN[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C18H22F3N5/c1-11-13(8-23-25-11)7-22-15-6-5-12-9-26(10-14(12)15)17-4-2-3-16(24-17)18(19,20)21/h2-4,8,12,14-15,22H,5-7,9-10H2,1H3,(H,23,25)/t12-,14+,15+/m1/s1
InChIKeyYFZGCRAJFBUPNB-SNPRPXQTSA-N
XLogP3.14
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aS)-N-[(5-methyl-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-methyl-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-methyl-1H-pyrazol-4-yl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine (CID 66997195) is (3aR,4S,6aS)-N-[(5-methyl-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-methyl-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-methyl-1H-pyrazol-4-yl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine is Cc1[nH]ncc1CN[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21.
What is the InChIKey of (3aR,4S,6aS)-N-[(5-methyl-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 YFZGCRAJFBUPNB-SNPRPXQTSA-N. The full InChI is InChI=1S/C18H22F3N5/c1-11-13(8-23-25-11)7-22-15-6-5-12-9-26(10-14(12)15)17-4-2-3-16(24-17)18(19,20)21/h2-4,8,12,14-15,22H,5-7,9-10H2,1H3,(H,23,25)/t12-,14+,15+/m1/s1.
What are the key properties of (3aR,4S,6aS)-N-[(5-methyl-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-methyl-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 365.40 g/mol, XLogP of 3.14, 4 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-methyl-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 66997195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).