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

C27H23F2N7O2 — CID 137387559

IUPAC(3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone
SMILESCOc1cc(Nc2ccnc(-c3ccc4cc(C(=O)N5CC(F)(F)C5)n(C)c4c3)n2)ccc1-c1cn[nH]c1
InChIInChI=1S/C27H23F2N7O2/c1-35-21-10-17(4-3-16(21)9-22(35)26(37)36-14-27(28,29)15-36)25-30-8-7-24(34-25)33-19-5-6-20(23(11-19)38-2)18-12-31-32-13-18/h3-13H,14-15H2,1-2H3,(H,31,32)(H,30,33,34)
InChIKeyJZTUUKOTZKVQQG-UHFFFAOYSA-N
MW515.52 g/mol
LogP4.87
Rot. Bonds6

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

(3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone (PubChem CID 137387559) has the molecular formula C27H23F2N7O2 and a molecular weight of 515.52 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone
PubChem CID137387559
Molecular FormulaC27H23F2N7O2
Molecular Weight515.52 g/mol
Exact Mass515.19
IUPAC Name(3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone
SMILESCOc1cc(Nc2ccnc(-c3ccc4cc(C(=O)N5CC(F)(F)C5)n(C)c4c3)n2)ccc1-c1cn[nH]c1
InChIInChI=1S/C27H23F2N7O2/c1-35-21-10-17(4-3-16(21)9-22(35)26(37)36-14-27(28,29)15-36)25-30-8-7-24(34-25)33-19-5-6-20(23(11-19)38-2)18-12-31-32-13-18/h3-13H,14-15H2,1-2H3,(H,31,32)(H,30,33,34)
InChIKeyJZTUUKOTZKVQQG-UHFFFAOYSA-N
XLogP4.87
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 52934379
US11866405, Example 22
CID 163396268
Rock2-IN-6
CID 137387245
3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]benzamide
CID 44189445
N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 46879459
N-[(4-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 52935064
1-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57394242
3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(1H-pyrazol-3-yl)phenyl]benzamide
CID 136499039
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-4-methoxy-1H-indole-2-carboxamide
CID 118538902
US11155557, Example 53
CID 135200144
N-[4-(difluoromethoxy)phenyl]-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)-1H-indazole-3-carboxamide
CID 139431508
[2-methoxy-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 56676047

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone (CID 137387559) is (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-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-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone is COc1cc(Nc2ccnc(-c3ccc4cc(C(=O)N5CC(F)(F)C5)n(C)c4c3)n2)ccc1-c1cn[nH]c1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
The InChIKey is JZTUUKOTZKVQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O2/c1-35-21-10-17(4-3-16(21)9-22(35)26(37)36-14-27(28,29)15-36)25-30-8-7-24(34-25)33-19-5-6-20(23(11-19)38-2)18-12-31-32-13-18/h3-13H,14-15H2,1-2H3,(H,31,32)(H,30,33,34).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone has a molecular weight of 515.52 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[6-[4-[3-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methylindol-2-yl]methanone is sourced from PubChem (CID 137387559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).