(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C19H22F3N5O — CID 172669908

IUPAC(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C[C@H]1Nc1ccccn1
InChIInChI=1S/C19H22F3N5O/c1-28-15-9-13-11-27(18-24-7-5-16(26-18)19(20,21)22)10-12(13)8-14(15)25-17-4-2-3-6-23-17/h2-7,12-15H,8-11H2,1H3,(H,23,25)/t12-,13+,14-,15-/m1/s1
InChIKeyGPVAPVKTIHUICC-LXTVHRRPSA-N
MW393.41 g/mol
LogP3.23
Rot. Bonds4

About (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 172669908) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID172669908
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCO[C@@H]1C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C[C@H]1Nc1ccccn1
InChIInChI=1S/C19H22F3N5O/c1-28-15-9-13-11-27(18-24-7-5-16(26-18)19(20,21)22)10-12(13)8-14(15)25-17-4-2-3-6-23-17/h2-7,12-15H,8-11H2,1H3,(H,23,25)/t12-,13+,14-,15-/m1/s1
InChIKeyGPVAPVKTIHUICC-LXTVHRRPSA-N
XLogP3.23
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-4-carbonitrile
CID 175646232
methyl 2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-thiazole-5-carboxylate
CID 172659954
(3aS,5R,6R,7aR)-2-(6-amino-2-methylsulfanylpyrimidin-4-yl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172656974
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 172660359
(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172661442
(3aS,5R,6R,7aR)-2-(cyclopentylmethylsulfonyl)-6-methoxy-N-pyridin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172669552
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone
CID 172664944
2-[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1,6-dimethylpyridin-4-one
CID 172663239
(2S,4S)-4-methoxy-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 128978423
(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-N,N-dimethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172656851
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 172655558
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone
CID 172658705

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 172669908) is (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CO[C@@H]1C[C@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2C[C@H]1Nc1ccccn1.
What is the InChIKey of (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is GPVAPVKTIHUICC-LXTVHRRPSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-28-15-9-13-11-27(18-24-7-5-16(26-18)19(20,21)22)10-12(13)8-14(15)25-17-4-2-3-6-23-17/h2-7,12-15H,8-11H2,1H3,(H,23,25)/t12-,13+,14-,15-/m1/s1.
What are the key properties of (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 393.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aR)-6-methoxy-N-pyridin-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 172669908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).