(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C26H25F3N6O4 — CID 121359565

IUPAC(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESC=Cc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N(C(=O)Nc1cc(OC[C@H](O)CO)ncn1)[C@H]1CCN2C1
InChIInChI=1S/C26H25F3N6O4/c1-2-15-9-20-24(33-23(15)16-4-3-5-17(8-16)26(27,28)29)35(18-6-7-34(20)11-18)25(38)32-21-10-22(31-14-30-21)39-13-19(37)12-36/h2-5,8-10,14,18-19,36-37H,1,6-7,11-13H2,(H,30,31,32,38)/t18-,19+/m0/s1
InChIKeyWZCUNCJWNXFWNC-RBUKOAKNSA-N
MW542.52 g/mol
LogP3.56
Rot. Bonds7

About (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121359565) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121359565
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Name(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESC=Cc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N(C(=O)Nc1cc(OC[C@H](O)CO)ncn1)[C@H]1CCN2C1
InChIInChI=1S/C26H25F3N6O4/c1-2-15-9-20-24(33-23(15)16-4-3-5-17(8-16)26(27,28)29)35(18-6-7-34(20)11-18)25(38)32-21-10-22(31-14-30-21)39-13-19(37)12-36/h2-5,8-10,14,18-19,36-37H,1,6-7,11-13H2,(H,30,31,32,38)/t18-,19+/m0/s1
InChIKeyWZCUNCJWNXFWNC-RBUKOAKNSA-N
XLogP3.56
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

N-[4-(2,3-dihydroxypropoxy)pyridin-2-yl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide
CID 68340598
N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-4,4-dimethyl-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide
CID 68340624
N-[4-(2,3-dihydroxypropoxy)pyridin-2-yl]-4,4-difluoro-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide
CID 68340627
N-[4-(2,3-dihydroxypropoxy)-6-methylpyrimidin-2-yl]-4,4-difluoro-7-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,8-naphthyridine-1-carboxamide
CID 68341035
N-[4-(2,3-dihydroxypropoxy)pyridin-2-yl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide
CID 68341215
(4S)-N-(4-((S)-2,3-dihydroxypropoxy)pyridin-2-yl)-7-(3-(trifluoro methyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118106975
(4S)-N-(4-((R)-2,3-dihydroxypropoxy)pyridin-2-yl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118106977
(9S)-N-[4-(2,3-dihydroxypropoxy)pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106978
(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106989
(4S)-N-(6-((S)-2,3-dihydroxypropoxy)pyrazin-2-yl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 118107016
(9S)-N-[6-(2,3-dihydroxypropoxy)pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107017
(4S)-N-(2-(((S)-2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)pyrimidin-4-yl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-car-boxamide
CID 118107044

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-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 (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121359565) is (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-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 (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-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 (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C=Cc1cc2c(nc1-c1cccc(C(F)(F)F)c1)N(C(=O)Nc1cc(OC[C@H](O)CO)ncn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is WZCUNCJWNXFWNC-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c1-2-15-9-20-24(33-23(15)16-4-3-5-17(8-16)26(27,28)29)35(18-6-7-34(20)11-18)25(38)32-21-10-22(31-14-30-21)39-13-19(37)12-36/h2-5,8-10,14,18-19,36-37H,1,6-7,11-13H2,(H,30,31,32,38)/t18-,19+/m0/s1.
What are the key properties of (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-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 542.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-4-ethenyl-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 121359565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).