N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide

C18H17ClF3N5O2 — CID 67233228

IUPACN-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide
SMILESCC1(c2cc(NC(=O)c3n[nH]c(C4CC4)c3Cl)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C18H17ClF3N5O2/c1-17(18(21,22)7-29-16(23)25-17)10-6-9(4-5-11(10)20)24-15(28)14-12(19)13(26-27-14)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H2,23,25)(H,24,28)(H,26,27)
InChIKeyOIFUZJOLRZILBD-UHFFFAOYSA-N
MW427.81 g/mol
LogP3.53
Rot. Bonds4

About N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide

N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide (PubChem CID 67233228) has the molecular formula C18H17ClF3N5O2 and a molecular weight of 427.81 g/mol. Its IUPAC name is N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide
PubChem CID67233228
Molecular FormulaC18H17ClF3N5O2
Molecular Weight427.81 g/mol
Exact Mass427.10
IUPAC NameN-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide
SMILESCC1(c2cc(NC(=O)c3n[nH]c(C4CC4)c3Cl)ccc2F)N=C(N)OCC1(F)F
InChIInChI=1S/C18H17ClF3N5O2/c1-17(18(21,22)7-29-16(23)25-17)10-6-9(4-5-11(10)20)24-15(28)14-12(19)13(26-27-14)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H2,23,25)(H,24,28)(H,26,27)
InChIKeyOIFUZJOLRZILBD-UHFFFAOYSA-N
XLogP3.53
TPSA105.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-5-cyclopropyl-1,3-oxazole-4-carboxamide
CID 67232798
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide
CID 53241934
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloropyridine-2-carboxamide
CID 53241711
N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-3,5-dichloropyrazine-2-carboxamide
CID 57480381
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 53241006
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-ethyl-1,3-oxazole-4-carboxamide
CID 67234953
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 53241206
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-ethoxypyridine-2-carboxamide
CID 71305034
N-[3-[(4R,5R)-2-amino-5-fluoro-4,5-dimethyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 66558934
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
CID 54579366
N-[3-[(8R)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-2,2-difluorocyclopropane-1-carboxamide
CID 67234566
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 54577144

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide (CID 67233228) is N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide is CC1(c2cc(NC(=O)c3n[nH]c(C4CC4)c3Cl)ccc2F)N=C(N)OCC1(F)F.
What is the InChIKey of N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide?
The InChIKey is OIFUZJOLRZILBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O2/c1-17(18(21,22)7-29-16(23)25-17)10-6-9(4-5-11(10)20)24-15(28)14-12(19)13(26-27-14)8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H2,23,25)(H,24,28)(H,26,27).
What are the key properties of N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide?
N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide has a molecular weight of 427.81 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 67233228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).