(3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C23H23ClFN5 — CID 138578328

IUPAC(3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESFc1ccc(Cl)c(-c2ccc(NC3C[C@@H]4CN(Cc5ccncc5)C[C@@H]4C3)nn2)c1
InChIInChI=1S/C23H23ClFN5/c24-21-2-1-18(25)11-20(21)22-3-4-23(29-28-22)27-19-9-16-13-30(14-17(16)10-19)12-15-5-7-26-8-6-15/h1-8,11,16-17,19H,9-10,12-14H2,(H,27,29)/t16-,17+,19?
InChIKeyLDFUOTWNEHNVOW-JJTKIYQPSA-N
MW423.92 g/mol
LogP4.65
Rot. Bonds5

About (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 138578328) has the molecular formula C23H23ClFN5 and a molecular weight of 423.92 g/mol. Its IUPAC name is (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID138578328
Molecular FormulaC23H23ClFN5
Molecular Weight423.92 g/mol
Exact Mass423.16
IUPAC Name(3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESFc1ccc(Cl)c(-c2ccc(NC3C[C@@H]4CN(Cc5ccncc5)C[C@@H]4C3)nn2)c1
InChIInChI=1S/C23H23ClFN5/c24-21-2-1-18(25)11-20(21)22-3-4-23(29-28-22)27-19-9-16-13-30(14-17(16)10-19)12-15-5-7-26-8-6-15/h1-8,11,16-17,19H,9-10,12-14H2,(H,27,29)/t16-,17+,19?
InChIKeyLDFUOTWNEHNVOW-JJTKIYQPSA-N
XLogP4.65
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 138578328) is (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Fc1ccc(Cl)c(-c2ccc(NC3C[C@@H]4CN(Cc5ccncc5)C[C@@H]4C3)nn2)c1.
What is the InChIKey of (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is LDFUOTWNEHNVOW-JJTKIYQPSA-N. The full InChI is InChI=1S/C23H23ClFN5/c24-21-2-1-18(25)11-20(21)22-3-4-23(29-28-22)27-19-9-16-13-30(14-17(16)10-19)12-15-5-7-26-8-6-15/h1-8,11,16-17,19H,9-10,12-14H2,(H,27,29)/t16-,17+,19?.
What are the key properties of (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 423.92 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 138578328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).