N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide

C20H18F3N5O2 — CID 123152818

IUPACN-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
SMILESN/C1=N/CC(F)(F)C(c2cc(NC(=O)c3cc4cccn4cn3)ccc2F)COC1
InChIInChI=1S/C20H18F3N5O2/c21-16-4-3-12(27-19(29)17-7-13-2-1-5-28(13)11-26-17)6-14(16)15-8-30-9-18(24)25-10-20(15,22)23/h1-7,11,15H,8-10H2,(H2,24,25)(H,27,29)
InChIKeyRFARFEVPEFYZHU-UHFFFAOYSA-N
MW417.39 g/mol
LogP2.83
Rot. Bonds3

About N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide

N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide (PubChem CID 123152818) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
PubChem CID123152818
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC NameN-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
SMILESN/C1=N/CC(F)(F)C(c2cc(NC(=O)c3cc4cccn4cn3)ccc2F)COC1
InChIInChI=1S/C20H18F3N5O2/c21-16-4-3-12(27-19(29)17-7-13-2-1-5-28(13)11-26-17)6-14(16)15-8-30-9-18(24)25-10-20(15,22)23/h1-7,11,15H,8-10H2,(H2,24,25)(H,27,29)
InChIKeyRFARFEVPEFYZHU-UHFFFAOYSA-N
XLogP2.83
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide with MolForge

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Related Compounds

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-cyclopropyl-4-fluorophenyl)-1-methylimidazole-4-carboxamide
CID 136540100
N-[2-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)-4-pyridinyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
CID 70234985
N-[3-(6-amino-3,3-difluoro-5-methyl-4,5-dihydro-2H-pyridin-2-yl)-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 126591031
N-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-oxazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 54579581
N-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide;formic acid
CID 54577356
N-(4-amino-3-fluorophenyl)-1-methylimidazole-4-carboxamide
CID 114022445
N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 146531534
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-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methylpyridine-2-carboxamide;methanamine
CID 144715703
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyridine-2-carboxamide
CID 20930304

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide (CID 123152818) is N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide is N/C1=N/CC(F)(F)C(c2cc(NC(=O)c3cc4cccn4cn3)ccc2F)COC1.
What is the InChIKey of N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide?
The InChIKey is RFARFEVPEFYZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c21-16-4-3-12(27-19(29)17-7-13-2-1-5-28(13)11-26-17)6-14(16)15-8-30-9-18(24)25-10-20(15,22)23/h1-7,11,15H,8-10H2,(H2,24,25)(H,27,29).
What are the key properties of N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide?
N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-6,6-difluoro-2,5,7,8-tetrahydro-1,4-oxazocin-7-yl)-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide is sourced from PubChem (CID 123152818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).