(3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone

C24H19F2N7O — CID 137387252

IUPAC(3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone
SMILESCn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21
InChIInChI=1S/C24H19F2N7O/c1-32-19-10-15(3-2-14(19)9-20(32)23(34)33-12-24(25,26)13-33)22-27-7-6-21(30-22)29-17-4-5-18-16(8-17)11-28-31-18/h2-11H,12-13H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyCYLPDXLPKCNIRF-UHFFFAOYSA-N
MW459.46 g/mol
LogP4.35
Rot. Bonds4

About (3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone

(3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone (PubChem CID 137387252) has the molecular formula C24H19F2N7O and a molecular weight of 459.46 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone
PubChem CID137387252
Molecular FormulaC24H19F2N7O
Molecular Weight459.46 g/mol
Exact Mass459.16
IUPAC Name(3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone
SMILESCn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21
InChIInChI=1S/C24H19F2N7O/c1-32-19-10-15(3-2-14(19)9-20(32)23(34)33-12-24(25,26)13-33)22-27-7-6-21(30-22)29-17-4-5-18-16(8-17)11-28-31-18/h2-11H,12-13H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyCYLPDXLPKCNIRF-UHFFFAOYSA-N
XLogP4.35
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone (CID 137387252) is (3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone is Cn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
The InChIKey is CYLPDXLPKCNIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N7O/c1-32-19-10-15(3-2-14(19)9-20(32)23(34)33-12-24(25,26)13-33)22-27-7-6-21(30-22)29-17-4-5-18-16(8-17)11-28-31-18/h2-11H,12-13H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone has a molecular weight of 459.46 g/mol, XLogP of 4.35, 4 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-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-methylindol-2-yl]methanone is sourced from PubChem (CID 137387252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).