6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide

C21H22F3N7O3 — CID 171437515

IUPAC6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cn(C)c2ncn([C@@H](C)C(F)(F)F)c(=O)c12
InChIInChI=1S/C21H22F3N7O3/c1-10(21(22,23)24)31-9-27-17-16(20(31)34)14(8-30(17)3)28-13-6-15(29-18(32)11-4-5-11)26-7-12(13)19(33)25-2/h6-11H,4-5H2,1-3H3,(H,25,33)(H2,26,28,29,32)/t10-/m0/s1/i2D3
InChIKeyPFICXYOFSTYZLX-XBKOTWQMSA-N
MW480.47 g/mol
LogP2.70
Rot. Bonds7

About 6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide (PubChem CID 171437515) has the molecular formula C21H22F3N7O3 and a molecular weight of 480.47 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
PubChem CID171437515
Molecular FormulaC21H22F3N7O3
Molecular Weight480.47 g/mol
Exact Mass480.19
IUPAC Name6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cn(C)c2ncn([C@@H](C)C(F)(F)F)c(=O)c12
InChIInChI=1S/C21H22F3N7O3/c1-10(21(22,23)24)31-9-27-17-16(20(31)34)14(8-30(17)3)28-13-6-15(29-18(32)11-4-5-11)26-7-12(13)19(33)25-2/h6-11H,4-5H2,1-3H3,(H,25,33)(H2,26,28,29,32)/t10-/m0/s1/i2D3
InChIKeyPFICXYOFSTYZLX-XBKOTWQMSA-N
XLogP2.70
TPSA122.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[[3-[(2S)-3,3-dimethylbutan-2-yl]-7-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 171437147
4-[(5-ethyl-1-methyl-4-oxopyrrolo[3,2-c]pyridin-3-yl)amino]-6-[[(1S,2R)-2-fluorocyclopropanecarbonyl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 171436853
6-(cyclopropanecarbonylamino)-4-[[8-fluoro-5-methyl-2-(trideuteriomethyl)-4H-pyrazolo[4,3-c]quinolin-6-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 164944400
6-(cyclopropanecarbonylamino)-4-[(5-ethyl-1-methyl-4-oxopyrrolo[3,2-c]pyridin-3-yl)amino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 171437618
6-(cyclopropanecarbonylamino)-4-[(2-ethyl-3,5-dimethyl-4-oxopyrrolo[3,2-d]pyrimidin-7-yl)amino]-N-methylpyridine-3-carboxamide
CID 171437069
6-(cyclopropanecarbonylamino)-4-[(2,5-dimethyl-4H-triazolo[4,5-c]quinolin-6-yl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 164902968
6-(cyclopropanecarbonylamino)-4-[[5-[(2,2-difluorocyclopropyl)methyl]-4-oxothieno[2,3-d]pyridazin-3-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 171437300
6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)-4-[(2,4,5-trimethyl-4H-pyrazolo[4,3-c]quinolin-6-yl)amino]pyridine-3-carboxamide
CID 164944176
6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)-4-[[(4S)-2,4,5-trimethyl-4H-triazolo[4,5-c]quinolin-6-yl]amino]pyridine-3-carboxamide
CID 164903027
6-(cyclopropanecarbonylamino)-4-[(7-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzodiazepin-8-yl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 164903003
6-(cyclopropanecarbonylamino)-4-[(1-ethyl-7-methoxypyrazolo[4,3-b]pyridin-6-yl)amino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 171437156
6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)-4-[[(5R)-5,6,10-trimethyl-5H-pyrazino[2,3-c][1,7]naphthyridin-7-yl]amino]pyridine-3-carboxamide
CID 177044825

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide (CID 171437515) is 6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide is [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cn(C)c2ncn([C@@H](C)C(F)(F)F)c(=O)c12.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The InChIKey is PFICXYOFSTYZLX-XBKOTWQMSA-N. The full InChI is InChI=1S/C21H22F3N7O3/c1-10(21(22,23)24)31-9-27-17-16(20(31)34)14(8-30(17)3)28-13-6-15(29-18(32)11-4-5-11)26-7-12(13)19(33)25-2/h6-11H,4-5H2,1-3H3,(H,25,33)(H2,26,28,29,32)/t10-/m0/s1/i2D3.
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide has a molecular weight of 480.47 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[[7-methyl-4-oxo-3-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]amino]-N-(trideuteriomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 171437515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).