[3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone

C21H17ClF2N6O — CID 66546538

IUPAC[3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CC(F)(F)C5)cc4Cl)cc3[nH]2)cn1
InChIInChI=1S/C21H17ClF2N6O/c1-29-9-14(8-26-29)17-5-13-7-25-19(6-18(13)27-17)28-16-3-2-12(4-15(16)22)20(31)30-10-21(23,24)11-30/h2-9,27H,10-11H2,1H3,(H,25,28)
InChIKeyGUVFCXJAYRVQJU-UHFFFAOYSA-N
MW442.86 g/mol
LogP4.45
Rot. Bonds4

About [3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone

[3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 66546538) has the molecular formula C21H17ClF2N6O and a molecular weight of 442.86 g/mol. Its IUPAC name is [3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID66546538
Molecular FormulaC21H17ClF2N6O
Molecular Weight442.86 g/mol
Exact Mass442.11
IUPAC Name[3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CC(F)(F)C5)cc4Cl)cc3[nH]2)cn1
InChIInChI=1S/C21H17ClF2N6O/c1-29-9-14(8-26-29)17-5-13-7-25-19(6-18(13)27-17)28-16-3-2-12(4-15(16)22)20(31)30-10-21(23,24)11-30/h2-9,27H,10-11H2,1H3,(H,25,28)
InChIKeyGUVFCXJAYRVQJU-UHFFFAOYSA-N
XLogP4.45
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone (CID 66546538) is [3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone is Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CC(F)(F)C5)cc4Cl)cc3[nH]2)cn1.
What is the InChIKey of [3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is GUVFCXJAYRVQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N6O/c1-29-9-14(8-26-29)17-5-13-7-25-19(6-18(13)27-17)28-16-3-2-12(4-15(16)22)20(31)30-10-21(23,24)11-30/h2-9,27H,10-11H2,1H3,(H,25,28).
What are the key properties of [3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone?
[3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 442.86 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 66546538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).