N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide

C18H17F3N6O2 — CID 90414947

IUPACN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide
SMILESCNc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1
InChIInChI=1S/C18H17F3N6O2/c1-23-9-6-24-14(25-7-9)15(28)26-8-2-3-12(19)10(4-8)18(16(20)21)11-5-13(11)29-17(22)27-18/h2-4,6-7,11,13,16,23H,5H2,1H3,(H2,22,27)(H,26,28)/t11-,13+,18+/m0/s1
InChIKeyKYINYWUCERRCAV-WHWRDJHUSA-N
MW406.37 g/mol
LogP2.10
Rot. Bonds5

About N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide (PubChem CID 90414947) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide
PubChem CID90414947
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide
SMILESCNc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1
InChIInChI=1S/C18H17F3N6O2/c1-23-9-6-24-14(25-7-9)15(28)26-8-2-3-12(19)10(4-8)18(16(20)21)11-5-13(11)29-17(22)27-18/h2-4,6-7,11,13,16,23H,5H2,1H3,(H2,22,27)(H,26,28)/t11-,13+,18+/m0/s1
InChIKeyKYINYWUCERRCAV-WHWRDJHUSA-N
XLogP2.10
TPSA114.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide?
The IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide (CID 90414947) is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide is CNc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)nc1.
What is the InChIKey of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide?
The InChIKey is KYINYWUCERRCAV-WHWRDJHUSA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-23-9-6-24-14(25-7-9)15(28)26-8-2-3-12(19)10(4-8)18(16(20)21)11-5-13(11)29-17(22)27-18/h2-4,6-7,11,13,16,23H,5H2,1H3,(H2,22,27)(H,26,28)/t11-,13+,18+/m0/s1.
What are the key properties of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide?
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(methylamino)pyrimidine-2-carboxamide is sourced from PubChem (CID 90414947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).