N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

C18H15F3N6O2 — CID 66666231

IUPACN-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESNC1=NC(c2cc(NC(=O)c3cc4cncnc4[nH]3)ccc2F)(C(F)F)COC1
InChIInChI=1S/C18H15F3N6O2/c19-12-2-1-10(4-11(12)18(17(20)21)7-29-6-14(22)27-18)25-16(28)13-3-9-5-23-8-24-15(9)26-13/h1-5,8,17H,6-7H2,(H2,22,27)(H,25,28)(H,23,24,26)
InChIKeyZXPKASSOYIQBIN-UHFFFAOYSA-N
MW404.35 g/mol
LogP2.20
Rot. Bonds4

About N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 66666231) has the molecular formula C18H15F3N6O2 and a molecular weight of 404.35 g/mol. Its IUPAC name is N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID66666231
Molecular FormulaC18H15F3N6O2
Molecular Weight404.35 g/mol
Exact Mass404.12
IUPAC NameN-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESNC1=NC(c2cc(NC(=O)c3cc4cncnc4[nH]3)ccc2F)(C(F)F)COC1
InChIInChI=1S/C18H15F3N6O2/c19-12-2-1-10(4-11(12)18(17(20)21)7-29-6-14(22)27-18)25-16(28)13-3-9-5-23-8-24-15(9)26-13/h1-5,8,17H,6-7H2,(H2,22,27)(H,25,28)(H,23,24,26)
InChIKeyZXPKASSOYIQBIN-UHFFFAOYSA-N
XLogP2.20
TPSA118.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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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]-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]-2-methyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 140586555
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
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-[(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]imidazo[1,2-a]pyridine-2-carboxamide
CID 58118826
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
(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
3-[(3S)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorobenzamide;hydrochloride
CID 67979246
5-(difluoromethyl)-5-[2-fluoro-5-[[3-(2-methoxyethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-2,6-dihydro-1,4-oxazin-3-amine
CID 78108151

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is NC1=NC(c2cc(NC(=O)c3cc4cncnc4[nH]3)ccc2F)(C(F)F)COC1.
What is the InChIKey of N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZXPKASSOYIQBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2/c19-12-2-1-10(4-11(12)18(17(20)21)7-29-6-14(22)27-18)25-16(28)13-3-9-5-23-8-24-15(9)26-13/h1-5,8,17H,6-7H2,(H2,22,27)(H,25,28)(H,23,24,26).
What are the key properties of N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 404.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 66666231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).