(3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate

C18H13ClF3N5O3 — CID 118193169

IUPAC(3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate
SMILESN#Cc1cnc(OC(=O)Nc2ccc(F)c(C3(C(F)F)COCC(N)=N3)c2)c(Cl)c1
InChIInChI=1S/C18H13ClF3N5O3/c19-12-3-9(5-23)6-25-15(12)30-17(28)26-10-1-2-13(20)11(4-10)18(16(21)22)8-29-7-14(24)27-18/h1-4,6,16H,7-8H2,(H2,24,27)(H,26,28)
InChIKeySILZHDFTMJIQIH-UHFFFAOYSA-N
MW439.78 g/mol
LogP3.20
Rot. Bonds4

About (3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate

(3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate (PubChem CID 118193169) has the molecular formula C18H13ClF3N5O3 and a molecular weight of 439.78 g/mol. Its IUPAC name is (3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name(3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate
PubChem CID118193169
Molecular FormulaC18H13ClF3N5O3
Molecular Weight439.78 g/mol
Exact Mass439.07
IUPAC Name(3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate
SMILESN#Cc1cnc(OC(=O)Nc2ccc(F)c(C3(C(F)F)COCC(N)=N3)c2)c(Cl)c1
InChIInChI=1S/C18H13ClF3N5O3/c19-12-3-9(5-23)6-25-15(12)30-17(28)26-10-1-2-13(20)11(4-10)18(16(21)22)8-29-7-14(24)27-18/h1-4,6,16H,7-8H2,(H2,24,27)(H,26,28)
InChIKeySILZHDFTMJIQIH-UHFFFAOYSA-N
XLogP3.20
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.78
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyrazine-2-carboxamide
CID 87096366
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-chloro-5-(fluoromethoxy)pyridine-2-carboxamide
CID 56646113
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 50914687
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66666032
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloro-3-(methoxymethyl)pyridine-2-carboxamide
CID 70374609
5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
CID 161202676
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide;hydrochloride
CID 140600732
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 66666231
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 140586555
(3-amino-5-cyano-2-pyridinyl) N-[3-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate
CID 118193156
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-2-ethyl-1,3-oxazole-4-carboxamide
CID 66666245
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1H-pyrazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 53262140

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate?
The IUPAC name of (3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate (CID 118193169) is (3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate.
What is the SMILES notation for (3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate?
The canonical SMILES for (3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate is N#Cc1cnc(OC(=O)Nc2ccc(F)c(C3(C(F)F)COCC(N)=N3)c2)c(Cl)c1.
What is the InChIKey of (3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate?
The InChIKey is SILZHDFTMJIQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O3/c19-12-3-9(5-23)6-25-15(12)30-17(28)26-10-1-2-13(20)11(4-10)18(16(21)22)8-29-7-14(24)27-18/h1-4,6,16H,7-8H2,(H2,24,27)(H,26,28).
What are the key properties of (3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate?
(3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate has a molecular weight of 439.78 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-cyano-2-pyridinyl) N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate is sourced from PubChem (CID 118193169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).