(4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine

C17H15F3N6O — CID 139564133

IUPAC(4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine
SMILESNC1=N[C@H](c2cc(Nc3nccc4cn(C(F)F)nc34)ccc2F)CCO1
InChIInChI=1S/C17H15F3N6O/c18-12-2-1-10(7-11(12)13-4-6-27-17(21)24-13)23-15-14-9(3-5-22-15)8-26(25-14)16(19)20/h1-3,5,7-8,13,16H,4,6H2,(H2,21,24)(H,22,23)/t13-/m0/s1
InChIKeyDGXKKDBCGPRFPY-ZDUSSCGKSA-N
MW376.34 g/mol
LogP3.49
Rot. Bonds4

About (4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine

(4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine (PubChem CID 139564133) has the molecular formula C17H15F3N6O and a molecular weight of 376.34 g/mol. Its IUPAC name is (4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine
PubChem CID139564133
Molecular FormulaC17H15F3N6O
Molecular Weight376.34 g/mol
Exact Mass376.13
IUPAC Name(4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine
SMILESNC1=N[C@H](c2cc(Nc3nccc4cn(C(F)F)nc34)ccc2F)CCO1
InChIInChI=1S/C17H15F3N6O/c18-12-2-1-10(7-11(12)13-4-6-27-17(21)24-13)23-15-14-9(3-5-22-15)8-26(25-14)16(19)20/h1-3,5,7-8,13,16H,4,6H2,(H2,21,24)(H,22,23)/t13-/m0/s1
InChIKeyDGXKKDBCGPRFPY-ZDUSSCGKSA-N
XLogP3.49
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine?
The IUPAC name of (4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine (CID 139564133) is (4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine.
What is the SMILES notation for (4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine?
The canonical SMILES for (4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine is NC1=N[C@H](c2cc(Nc3nccc4cn(C(F)F)nc34)ccc2F)CCO1.
What is the InChIKey of (4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine?
The InChIKey is DGXKKDBCGPRFPY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H15F3N6O/c18-12-2-1-10(7-11(12)13-4-6-27-17(21)24-13)23-15-14-9(3-5-22-15)8-26(25-14)16(19)20/h1-3,5,7-8,13,16H,4,6H2,(H2,21,24)(H,22,23)/t13-/m0/s1.
What are the key properties of (4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine?
(4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine has a molecular weight of 376.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-[[2-(difluoromethyl)pyrazolo[3,4-c]pyridin-7-yl]amino]-2-fluorophenyl]-5,6-dihydro-4H-1,3-oxazin-2-amine is sourced from PubChem (CID 139564133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).