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

C25H29F3N6O — CID 156899202

IUPAC(3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCn1cc2cc(-c3cc(C(F)(F)F)c(NC4C[C@@H]5CN(C[C@@H]6CCOC6)C[C@H]5C4)nn3)ccc2n1
InChIInChI=1S/C25H29F3N6O/c1-33-11-19-6-16(2-3-22(19)32-33)23-9-21(25(26,27)28)24(31-30-23)29-20-7-17-12-34(13-18(17)8-20)10-15-4-5-35-14-15/h2-3,6,9,11,15,17-18,20H,4-5,7-8,10,12-14H2,1H3,(H,29,31)/t15-,17+,18+/m0/s1
InChIKeyISHCPTWCOACVBG-CGTJXYLNSA-N
MW486.54 g/mol
LogP4.21
Rot. Bonds5

About (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

(3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 156899202) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name(3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID156899202
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name(3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCn1cc2cc(-c3cc(C(F)(F)F)c(NC4C[C@@H]5CN(C[C@@H]6CCOC6)C[C@H]5C4)nn3)ccc2n1
InChIInChI=1S/C25H29F3N6O/c1-33-11-19-6-16(2-3-22(19)32-33)23-9-21(25(26,27)28)24(31-30-23)29-20-7-17-12-34(13-18(17)8-20)10-15-4-5-35-14-15/h2-3,6,9,11,15,17-18,20H,4-5,7-8,10,12-14H2,1H3,(H,29,31)/t15-,17+,18+/m0/s1
InChIKeyISHCPTWCOACVBG-CGTJXYLNSA-N
XLogP4.21
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine with MolForge

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Related Compounds

rel-VU6021625
CID 156493833
6-(2-methylindazol-5-yl)-N-[[(2R)-6-(oxan-4-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]pyridazin-3-amine
CID 168289751
US9763922, Example 56
CID 121383058
US9763922, Example 237
CID 121373357
US9763922, Example 236
CID 121373362
(3aR,4R,6aS)-2-(1H-indol-5-ylmethyl)-N-pyridazin-3-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 118739824
N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
CID 57749695
2-(1,4-Dimethylindazol-5-yl)-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136246205
(5R,7S)-2-(1,4-dimethylindazol-5-yl)-5-(1,3-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136246209
(5S,7R)-5-(1,3-dimethylpyrazol-4-yl)-2-(2-methylindazol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136246210
2-[2,2-Difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-imine
CID 144581472
3-[6-(Difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindol-1-yl]-1-(oxan-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 145105924

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 156899202) is (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cn1cc2cc(-c3cc(C(F)(F)F)c(NC4C[C@@H]5CN(C[C@@H]6CCOC6)C[C@H]5C4)nn3)ccc2n1.
What is the InChIKey of (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is ISHCPTWCOACVBG-CGTJXYLNSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-33-11-19-6-16(2-3-22(19)32-33)23-9-21(25(26,27)28)24(31-30-23)29-20-7-17-12-34(13-18(17)8-20)10-15-4-5-35-14-15/h2-3,6,9,11,15,17-18,20H,4-5,7-8,10,12-14H2,1H3,(H,29,31)/t15-,17+,18+/m0/s1.
What are the key properties of (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 486.54 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-[6-(2-methylindazol-5-yl)-4-(trifluoromethyl)pyridazin-3-yl]-2-[[(3S)-oxolan-3-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 156899202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).