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

C19H16F3N5O2 — CID 56645722

IUPACN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)c3cc4cccn4cn3)ccc2F)(C(F)F)COC1
InChIInChI=1S/C19H16F3N5O2/c20-14-4-3-11(6-13(14)19(18(21)22)9-29-8-16(23)26-19)25-17(28)15-7-12-2-1-5-27(12)10-24-15/h1-7,10,18H,8-9H2,(H2,23,26)(H,25,28)/t19-/m0/s1
InChIKeyMPKZNNPGWQZKGY-IBGZPJMESA-N
MW403.36 g/mol
LogP2.57
Rot. Bonds4

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

N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide (PubChem CID 56645722) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
PubChem CID56645722
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC NameN-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)c3cc4cccn4cn3)ccc2F)(C(F)F)COC1
InChIInChI=1S/C19H16F3N5O2/c20-14-4-3-11(6-13(14)19(18(21)22)9-29-8-16(23)26-19)25-17(28)15-7-12-2-1-5-27(12)10-24-15/h1-7,10,18H,8-9H2,(H2,23,26)(H,25,28)/t19-/m0/s1
InChIKeyMPKZNNPGWQZKGY-IBGZPJMESA-N
XLogP2.57
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide (CID 56645722) is N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide is NC1=N[C@@](c2cc(NC(=O)c3cc4cccn4cn3)ccc2F)(C(F)F)COC1.
What is the InChIKey of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide?
The InChIKey is MPKZNNPGWQZKGY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16F3N5O2/c20-14-4-3-11(6-13(14)19(18(21)22)9-29-8-16(23)26-19)25-17(28)15-7-12-2-1-5-27(12)10-24-15/h1-7,10,18H,8-9H2,(H2,23,26)(H,25,28)/t19-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide?
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide has a molecular weight of 403.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide is sourced from PubChem (CID 56645722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).