(1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C19H18F3N5O3 — CID 172657122

IUPAC(1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ncccn2)C1
InChIInChI=1S/C19H18F3N5O3/c20-19(21,22)10-25-16(28)13-2-3-14-12-6-11(8-27(14)17(13)29)7-26(9-12)18(30)15-23-4-1-5-24-15/h1-5,11-12H,6-10H2,(H,25,28)/t11-,12+/m0/s1
InChIKeyPWTUFXILLUHUTM-NWDGAFQWSA-N
MW421.38 g/mol
LogP1.19
Rot. Bonds3

About (1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 172657122) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is (1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID172657122
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name(1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ncccn2)C1
InChIInChI=1S/C19H18F3N5O3/c20-19(21,22)10-25-16(28)13-2-3-14-12-6-11(8-27(14)17(13)29)7-26(9-12)18(30)15-23-4-1-5-24-15/h1-5,11-12H,6-10H2,(H,25,28)/t11-,12+/m0/s1
InChIKeyPWTUFXILLUHUTM-NWDGAFQWSA-N
XLogP1.19
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide with MolForge

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Related Compounds

(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59374498
(2R)-1-[2-(3a,4,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 71141743
(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 160544909
(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 161374670
cobalt(2+);ethane;5-phenyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1H-pyridin-2-one
CID 169200689
3-ethyl-5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-1H-pyridin-2-one
CID 171648426
5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 171648428
3-(trifluoromethyl)-5-[[(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-1H-pyridin-2-one
CID 178937156
3-(trifluoromethyl)-5-[[(3R)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]piperidin-1-yl]methyl]-1H-pyridin-2-one
CID 178937165
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705508
N-{[(1R,8R,9S)-11-(5-fluoro-4-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-8-yl]methyl}cyclobutanecarboxamide
CID 168060159
N-{[(1R,8R,9S)-11-(5-fluoro-2-pyrimidinyl)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-8-yl]methyl}acetamide
CID 168466433

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The IUPAC name of (1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 172657122) is (1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The canonical SMILES for (1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is O=C(NCC(F)(F)F)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ncccn2)C1.
What is the InChIKey of (1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The InChIKey is PWTUFXILLUHUTM-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c20-19(21,22)10-25-16(28)13-2-3-14-12-6-11(8-27(14)17(13)29)7-26(9-12)18(30)15-23-4-1-5-24-15/h1-5,11-12H,6-10H2,(H,25,28)/t11-,12+/m0/s1.
What are the key properties of (1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
(1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 421.38 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-6-oxo-11-(pyrimidine-2-carbonyl)-N-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 172657122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).