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

C25H18F3N7O — CID 137387715

IUPAC(3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)c(F)c4)n3)cc2[nH]1)N1CC(F)(F)C1
InChIInChI=1S/C25H18F3N7O/c26-19-9-17(3-4-18(19)16-10-30-31-11-16)32-22-5-6-29-23(34-22)15-2-1-14-7-21(33-20(14)8-15)24(36)35-12-25(27,28)13-35/h1-11,33H,12-13H2,(H,30,31)(H,29,32,34)
InChIKeyNZWSJJDZDFLOSB-UHFFFAOYSA-N
MW489.46 g/mol
LogP4.99
Rot. Bonds5

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

(3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (PubChem CID 137387715) has the molecular formula C25H18F3N7O and a molecular weight of 489.46 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
PubChem CID137387715
Molecular FormulaC25H18F3N7O
Molecular Weight489.46 g/mol
Exact Mass489.15
IUPAC Name(3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)c(F)c4)n3)cc2[nH]1)N1CC(F)(F)C1
InChIInChI=1S/C25H18F3N7O/c26-19-9-17(3-4-18(19)16-10-30-31-11-16)32-22-5-6-29-23(34-22)15-2-1-14-7-21(33-20(14)8-15)24(36)35-12-25(27,28)13-35/h1-11,33H,12-13H2,(H,30,31)(H,29,32,34)
InChIKeyNZWSJJDZDFLOSB-UHFFFAOYSA-N
XLogP4.99
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
CID 137382104
[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
CID 137387475
(3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
CID 137387257
(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
CID 137387245
6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379460
(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone
CID 137387238
(2-chloroimidazol-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
CID 137387474
[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone
CID 137381745
N-cyclopropyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379449
(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2,3-dihydro-1H-indol-2-yl]methanone
CID 166041726
6-[4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide
CID 137379393
N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379422

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (CID 137387715) is (3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)c(F)c4)n3)cc2[nH]1)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The InChIKey is NZWSJJDZDFLOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O/c26-19-9-17(3-4-18(19)16-10-30-31-11-16)32-22-5-6-29-23(34-22)15-2-1-14-7-21(33-20(14)8-15)24(36)35-12-25(27,28)13-35/h1-11,33H,12-13H2,(H,30,31)(H,29,32,34).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone has a molecular weight of 489.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[6-[4-[3-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 137387715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).