(3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C27H34F2N6O — CID 156753905

IUPAC(3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1c(-c2cc(C(F)F)c(NC3C[C@@H]4CN(CC5CCOCC5)C[C@H]4C3)nn2)ccc2nn(C)cc12
InChIInChI=1S/C27H34F2N6O/c1-16-21(3-4-24-23(16)15-34(2)33-24)25-11-22(26(28)29)27(32-31-25)30-20-9-18-13-35(14-19(18)10-20)12-17-5-7-36-8-6-17/h3-4,11,15,17-20,26H,5-10,12-14H2,1-2H3,(H,30,32)/t18-,19-/m1/s1
InChIKeyULSWYUUFQVTPIN-RTBURBONSA-N
MW496.61 g/mol
LogP4.83
Rot. Bonds6

About (3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 156753905) has the molecular formula C27H34F2N6O and a molecular weight of 496.61 g/mol. Its IUPAC name is (3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID156753905
Molecular FormulaC27H34F2N6O
Molecular Weight496.61 g/mol
Exact Mass496.28
IUPAC Name(3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCc1c(-c2cc(C(F)F)c(NC3C[C@@H]4CN(CC5CCOCC5)C[C@H]4C3)nn2)ccc2nn(C)cc12
InChIInChI=1S/C27H34F2N6O/c1-16-21(3-4-24-23(16)15-34(2)33-24)25-11-22(26(28)29)27(32-31-25)30-20-9-18-13-35(14-19(18)10-20)12-17-5-7-36-8-6-17/h3-4,11,15,17-20,26H,5-10,12-14H2,1-2H3,(H,30,32)/t18-,19-/m1/s1
InChIKeyULSWYUUFQVTPIN-RTBURBONSA-N
XLogP4.83
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-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 (3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 156753905) is (3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cc1c(-c2cc(C(F)F)c(NC3C[C@@H]4CN(CC5CCOCC5)C[C@H]4C3)nn2)ccc2nn(C)cc12.
What is the InChIKey of (3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is ULSWYUUFQVTPIN-RTBURBONSA-N. The full InChI is InChI=1S/C27H34F2N6O/c1-16-21(3-4-24-23(16)15-34(2)33-24)25-11-22(26(28)29)27(32-31-25)30-20-9-18-13-35(14-19(18)10-20)12-17-5-7-36-8-6-17/h3-4,11,15,17-20,26H,5-10,12-14H2,1-2H3,(H,30,32)/t18-,19-/m1/s1.
What are the key properties of (3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 496.61 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-[4-(difluoromethyl)-6-(2,4-dimethylindazol-5-yl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 156753905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).