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

C26H31F3N6O — CID 156899208

IUPAC(3aS)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCn1cc2cc(-c3nnc(NC4CC5CN(CC6CCOCC6)C[C@H]5C4)cc3C(F)(F)F)ccc2n1
InChIInChI=1S/C26H31F3N6O/c1-34-13-20-8-17(2-3-23(20)33-34)25-22(26(27,28)29)11-24(31-32-25)30-21-9-18-14-35(15-19(18)10-21)12-16-4-6-36-7-5-16/h2-3,8,11,13,16,18-19,21H,4-7,9-10,12,14-15H2,1H3,(H,30,31)/t18-,19?,21?/m1/s1
InChIKeyGZRYRUUCPZGHSM-LWEYNCJUSA-N
MW500.57 g/mol
LogP4.60
Rot. Bonds5

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

(3aS)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 156899208) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is (3aS)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)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)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID156899208
Molecular FormulaC26H31F3N6O
Molecular Weight500.57 g/mol
Exact Mass500.25
IUPAC Name(3aS)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESCn1cc2cc(-c3nnc(NC4CC5CN(CC6CCOCC6)C[C@H]5C4)cc3C(F)(F)F)ccc2n1
InChIInChI=1S/C26H31F3N6O/c1-34-13-20-8-17(2-3-23(20)33-34)25-22(26(27,28)29)11-24(31-32-25)30-21-9-18-14-35(15-19(18)10-21)12-16-4-6-36-7-5-16/h2-3,8,11,13,16,18-19,21H,4-7,9-10,12,14-15H2,1H3,(H,30,31)/t18-,19?,21?/m1/s1
InChIKeyGZRYRUUCPZGHSM-LWEYNCJUSA-N
XLogP4.60
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)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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Launch Full Analysis

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 264
CID 121372613
US9763922, Example 243
CID 121372620
US9763922, Example 267
CID 121372624
US9763922, Example 259
CID 121373382
US9763922, Example 263
CID 121373436
US9763922, Example 268
CID 121373584
US9763922, Example 265
CID 121376865
(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-(oxan-4-yl)pyrrolidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
CID 57813955
2-[[5-(fluoromethyl)-1H-indazol-3-yl]amino]-N-[(4S)-4-[(3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide
CID 70671920

Frequently Asked Questions

What is the IUPAC name of (3aS)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)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)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 156899208) is (3aS)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)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)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)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)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is Cn1cc2cc(-c3nnc(NC4CC5CN(CC6CCOCC6)C[C@H]5C4)cc3C(F)(F)F)ccc2n1.
What is the InChIKey of (3aS)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is GZRYRUUCPZGHSM-LWEYNCJUSA-N. The full InChI is InChI=1S/C26H31F3N6O/c1-34-13-20-8-17(2-3-23(20)33-34)25-22(26(27,28)29)11-24(31-32-25)30-21-9-18-14-35(15-19(18)10-21)12-16-4-6-36-7-5-16/h2-3,8,11,13,16,18-19,21H,4-7,9-10,12,14-15H2,1H3,(H,30,31)/t18-,19?,21?/m1/s1.
What are the key properties of (3aS)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)pyridazin-3-yl]-2-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
(3aS)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)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 500.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-[6-(2-methylindazol-5-yl)-5-(trifluoromethyl)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 156899208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).