(4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine

C19H18ClF3N4O — CID 71040847

IUPAC(4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
SMILESC[C@]1(c2cc(NC3CCc4cc(Cl)cnc43)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C19H18ClF3N4O/c1-18(19(22,23)9-28-17(24)27-18)13-7-12(3-4-14(13)21)26-15-5-2-10-6-11(20)8-25-16(10)15/h3-4,6-8,15,26H,2,5,9H2,1H3,(H2,24,27)/t15?,18-/m1/s1
InChIKeyBKPUWFQKRSLOEL-KPMSDPLLSA-N
MW410.83 g/mol
LogP4.17
Rot. Bonds3

About (4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine

(4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine (PubChem CID 71040847) has the molecular formula C19H18ClF3N4O and a molecular weight of 410.83 g/mol. Its IUPAC name is (4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
PubChem CID71040847
Molecular FormulaC19H18ClF3N4O
Molecular Weight410.83 g/mol
Exact Mass410.11
IUPAC Name(4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine
SMILESC[C@]1(c2cc(NC3CCc4cc(Cl)cnc43)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C19H18ClF3N4O/c1-18(19(22,23)9-28-17(24)27-18)13-7-12(3-4-14(13)21)26-15-5-2-10-6-11(20)8-25-16(10)15/h3-4,6-8,15,26H,2,5,9H2,1H3,(H2,24,27)/t15?,18-/m1/s1
InChIKeyBKPUWFQKRSLOEL-KPMSDPLLSA-N
XLogP4.17
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The IUPAC name of (4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine (CID 71040847) is (4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine.
What is the SMILES notation for (4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The canonical SMILES for (4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine is C[C@]1(c2cc(NC3CCc4cc(Cl)cnc43)ccc2F)N=C(N)OCC1(F)F.
What is the InChIKey of (4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
The InChIKey is BKPUWFQKRSLOEL-KPMSDPLLSA-N. The full InChI is InChI=1S/C19H18ClF3N4O/c1-18(19(22,23)9-28-17(24)27-18)13-7-12(3-4-14(13)21)26-15-5-2-10-6-11(20)8-25-16(10)15/h3-4,6-8,15,26H,2,5,9H2,1H3,(H2,24,27)/t15?,18-/m1/s1.
What are the key properties of (4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine?
(4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine has a molecular weight of 410.83 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-[(3-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)amino]-2-fluorophenyl]-5,5-difluoro-4-methyl-6H-1,3-oxazin-2-amine is sourced from PubChem (CID 71040847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).