4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile

C17H15F2N7O — CID 170700975

IUPAC4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile
SMILESCc1cc(OC(F)F)nn1-c1cc(Nc2ncc(N)cc2N)ccc1C#N
InChIInChI=1S/C17H15F2N7O/c1-9-4-15(27-17(18)19)25-26(9)14-6-12(3-2-10(14)7-20)24-16-13(22)5-11(21)8-23-16/h2-6,8,17H,21-22H2,1H3,(H,23,24)
InChIKeyMSWFGAGKWRSZGR-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.96
Rot. Bonds5

About 4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile

4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile (PubChem CID 170700975) has the molecular formula C17H15F2N7O and a molecular weight of 371.35 g/mol. Its IUPAC name is 4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile
PubChem CID170700975
Molecular FormulaC17H15F2N7O
Molecular Weight371.35 g/mol
Exact Mass371.13
IUPAC Name4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile
SMILESCc1cc(OC(F)F)nn1-c1cc(Nc2ncc(N)cc2N)ccc1C#N
InChIInChI=1S/C17H15F2N7O/c1-9-4-15(27-17(18)19)25-26(9)14-6-12(3-2-10(14)7-20)24-16-13(22)5-11(21)8-23-16/h2-6,8,17H,21-22H2,1H3,(H,23,24)
InChIKeyMSWFGAGKWRSZGR-UHFFFAOYSA-N
XLogP2.96
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile (CID 170700975) is 4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile is Cc1cc(OC(F)F)nn1-c1cc(Nc2ncc(N)cc2N)ccc1C#N.
What is the InChIKey of 4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile?
The InChIKey is MSWFGAGKWRSZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N7O/c1-9-4-15(27-17(18)19)25-26(9)14-6-12(3-2-10(14)7-20)24-16-13(22)5-11(21)8-23-16/h2-6,8,17H,21-22H2,1H3,(H,23,24).
What are the key properties of 4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile?
4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile has a molecular weight of 371.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-diamino-2-pyridinyl)amino]-2-[3-(difluoromethoxy)-5-methylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 170700975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).