(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone

C26H20F3N7O — CID 137387254

IUPAC(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone
SMILESCn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C26H20F3N7O/c1-35-21-9-17(3-2-16(21)8-22(35)25(37)36-13-26(28,29)14-36)23-30-12-20(27)24(34-23)33-19-6-4-15(5-7-19)18-10-31-32-11-18/h2-12H,13-14H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyQYHATJVCLALKKC-UHFFFAOYSA-N
MW503.49 g/mol
LogP5.00
Rot. Bonds5

About (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone

(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone (PubChem CID 137387254) has the molecular formula C26H20F3N7O and a molecular weight of 503.49 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone
PubChem CID137387254
Molecular FormulaC26H20F3N7O
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone
SMILESCn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
InChIInChI=1S/C26H20F3N7O/c1-35-21-9-17(3-2-16(21)8-22(35)25(37)36-13-26(28,29)14-36)23-30-12-20(27)24(34-23)33-19-6-4-15(5-7-19)18-10-31-32-11-18/h2-12H,13-14H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyQYHATJVCLALKKC-UHFFFAOYSA-N
XLogP5.00
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301866
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CID 42635854
1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-7-(1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 42635855
(R)-N-(1-Benzyl-1H-pyrazol-4-yl)-9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3',2':4,5]pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 53230343
N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283574
N-[5-[(3,4-difluorophenyl)methylcarbamoyl]-2-fluorophenyl]-7-(2-methylpyrazol-3-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71291191
CID 71451818
CID 71451818
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562522
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N-methylpyridine-3-carboxamide
CID 146597342
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxamide
CID 146646636
Syk-IN-4
CID 154573768

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone (CID 137387254) is (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone is Cn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3ncc(F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
The InChIKey is QYHATJVCLALKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O/c1-35-21-9-17(3-2-16(21)8-22(35)25(37)36-13-26(28,29)14-36)23-30-12-20(27)24(34-23)33-19-6-4-15(5-7-19)18-10-31-32-11-18/h2-12H,13-14H2,1H3,(H,31,32)(H,30,33,34).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone has a molecular weight of 503.49 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[6-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone is sourced from PubChem (CID 137387254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).