N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C25H23F3N6O3 — CID 140675801

IUPACN-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccnc(O[C@@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C25H23F3N6O3/c26-25(27,28)16-3-1-2-15(12-16)19-4-5-20-22(30-19)34(17-7-10-33(20)13-17)24(35)32-21-6-9-29-23(31-21)37-18-8-11-36-14-18/h1-6,9,12,17-18H,7-8,10-11,13-14H2,(H,29,31,32,35)/t17?,18-/m1/s1
InChIKeyPMAGXWVGWHBSIE-QRWMCTBCSA-N
MW512.49 g/mol
LogP4.36
Rot. Bonds4

About N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 140675801) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID140675801
Molecular FormulaC25H23F3N6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC NameN-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccnc(O[C@@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2
InChIInChI=1S/C25H23F3N6O3/c26-25(27,28)16-3-1-2-15(12-16)19-4-5-20-22(30-19)34(17-7-10-33(20)13-17)24(35)32-21-6-9-29-23(31-21)37-18-8-11-36-14-18/h1-6,9,12,17-18H,7-8,10-11,13-14H2,(H,29,31,32,35)/t17?,18-/m1/s1
InChIKeyPMAGXWVGWHBSIE-QRWMCTBCSA-N
XLogP4.36
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 153354202
CID 153354202
1-[6-[6-Amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3-phenylimidazolidin-2-one
CID 59507806
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-(7-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 148054621
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 151095070
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[8-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-a][1]benzazepin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 153354195
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-7-(trifluoromethyl)-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 153354198
CID 153354200
CID 153354200
CID 153354205
CID 153354205
(4R)-3-[2-[[(1S)-1-(7-fluoro-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 155553562
(4S)-4-ethyl-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145961862
2-(oxan-4-yloxy)-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24783149
N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yloxy)-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972542

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 140675801) is N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccnc(O[C@@H]2CCOC2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1C2.
What is the InChIKey of N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is PMAGXWVGWHBSIE-QRWMCTBCSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c26-25(27,28)16-3-1-2-15(12-16)19-4-5-20-22(30-19)34(17-7-10-33(20)13-17)24(35)32-21-6-9-29-23(31-21)37-18-8-11-36-14-18/h1-6,9,12,17-18H,7-8,10-11,13-14H2,(H,29,31,32,35)/t17?,18-/m1/s1.
What are the key properties of N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 140675801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).