(3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C29H38ClFN4 — CID 156511252

IUPAC(3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCC1CC2CC(C)CC(CN3C[C@H]4CC(Nc5ccc(-c6cc(F)ccc6Cl)nn5)C[C@H]4C3)(C1)C2
InChIInChI=1S/C29H38ClFN4/c1-18-7-20-8-19(2)13-29(12-18,14-20)17-35-15-21-9-24(10-22(21)16-35)32-28-6-5-27(33-34-28)25-11-23(31)3-4-26(25)30/h3-6,11,18-22,24H,7-10,12-17H2,1-2H3,(H,32,34)/t18?,19?,20?,21-,22+,24?,29?
InChIKeyRNKSMKNENHCISV-LIFUIWIKSA-N
MW497.10 g/mol
LogP6.91
Rot. Bonds5

About (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-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-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 156511252) has the molecular formula C29H38ClFN4 and a molecular weight of 497.10 g/mol. Its IUPAC name is (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-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-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID156511252
Molecular FormulaC29H38ClFN4
Molecular Weight497.10 g/mol
Exact Mass496.28
IUPAC Name(3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCC1CC2CC(C)CC(CN3C[C@H]4CC(Nc5ccc(-c6cc(F)ccc6Cl)nn5)C[C@H]4C3)(C1)C2
InChIInChI=1S/C29H38ClFN4/c1-18-7-20-8-19(2)13-29(12-18,14-20)17-35-15-21-9-24(10-22(21)16-35)32-28-6-5-27(33-34-28)25-11-23(31)3-4-26(25)30/h3-6,11,18-22,24H,7-10,12-17H2,1-2H3,(H,32,34)/t18?,19?,20?,21-,22+,24?,29?
InChIKeyRNKSMKNENHCISV-LIFUIWIKSA-N
XLogP6.91
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.10
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-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-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-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-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 156511252) is (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-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-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-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-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is CC1CC2CC(C)CC(CN3C[C@H]4CC(Nc5ccc(-c6cc(F)ccc6Cl)nn5)C[C@H]4C3)(C1)C2.
What is the InChIKey of (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is RNKSMKNENHCISV-LIFUIWIKSA-N. The full InChI is InChI=1S/C29H38ClFN4/c1-18-7-20-8-19(2)13-29(12-18,14-20)17-35-15-21-9-24(10-22(21)16-35)32-28-6-5-27(33-34-28)25-11-23(31)3-4-26(25)30/h3-6,11,18-22,24H,7-10,12-17H2,1-2H3,(H,32,34)/t18?,19?,20?,21-,22+,24?,29?.
What are the key properties of (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-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-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 497.10 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[6-(2-chloro-5-fluorophenyl)pyridazin-3-yl]-2-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 156511252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).