[(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

C19H28F3N5O — CID 135097878

IUPAC[(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(c3cc(C(F)(F)F)nc(N4CCCC4)n3)C[C@@H]12
InChIInChI=1S/C19H28F3N5O/c1-25-7-4-5-18(13-28)6-10-27(12-15(18)25)16-11-14(19(20,21)22)23-17(24-16)26-8-2-3-9-26/h11,15,28H,2-10,12-13H2,1H3/t15-,18-/m1/s1
InChIKeyMIXYTJKHHVGKIE-CRAIPNDOSA-N
MW399.46 g/mol
LogP2.38
Rot. Bonds3

About [(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

[(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (PubChem CID 135097878) has the molecular formula C19H28F3N5O and a molecular weight of 399.46 g/mol. Its IUPAC name is [(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
PubChem CID135097878
Molecular FormulaC19H28F3N5O
Molecular Weight399.46 g/mol
Exact Mass399.22
IUPAC Name[(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
SMILESCN1CCC[C@]2(CO)CCN(c3cc(C(F)(F)F)nc(N4CCCC4)n3)C[C@@H]12
InChIInChI=1S/C19H28F3N5O/c1-25-7-4-5-18(13-28)6-10-27(12-15(18)25)16-11-14(19(20,21)22)23-17(24-16)26-8-2-3-9-26/h11,15,28H,2-10,12-13H2,1H3/t15-,18-/m1/s1
InChIKeyMIXYTJKHHVGKIE-CRAIPNDOSA-N
XLogP2.38
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol with MolForge

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Related Compounds

(4R)-4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
CID 95712864
[(4aS,8aS)-7-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135093502
[(4aS,8aS)-1-methyl-7-(2-methyl-6-propylpyrimidin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135103738
[(4aS,8aS)-7-(4,6-dimethylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135090967
(4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135117249
[(4aS,8aS)-1-methyl-7-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135108026
(3S)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-amine
CID 125441360
(3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride
CID 171339761
[(4aS,8aS)-1-methyl-7-(2-methylquinolin-4-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135096338
2-[3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 142773171
1-[1-[2-[3-(1-hydroxyethyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]ethanol
CID 133397942
(4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135089759

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol (CID 135097878) is [(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is CN1CCC[C@]2(CO)CCN(c3cc(C(F)(F)F)nc(N4CCCC4)n3)C[C@@H]12.
What is the InChIKey of [(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
The InChIKey is MIXYTJKHHVGKIE-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H28F3N5O/c1-25-7-4-5-18(13-28)6-10-27(12-15(18)25)16-11-14(19(20,21)22)23-17(24-16)26-8-2-3-9-26/h11,15,28H,2-10,12-13H2,1H3/t15-,18-/m1/s1.
What are the key properties of [(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol?
[(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol has a molecular weight of 399.46 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-1-methyl-7-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 135097878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).