N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide

C17H15F5N4O2 — CID 121334255

IUPACN-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)N=C(N)CCC3(F)F)c2)co1
InChIInChI=1S/C17H15F5N4O2/c1-8-24-12(6-28-8)15(27)25-9-4-10(14(20)11(19)5-9)16(7-18)17(21,22)3-2-13(23)26-16/h4-6H,2-3,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1
InChIKeyTXGMNDLMLSSDJP-MRXNPFEDSA-N
MW402.32 g/mol
LogP3.46
Rot. Bonds4

About N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide

N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide (PubChem CID 121334255) has the molecular formula C17H15F5N4O2 and a molecular weight of 402.32 g/mol. Its IUPAC name is N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
PubChem CID121334255
Molecular FormulaC17H15F5N4O2
Molecular Weight402.32 g/mol
Exact Mass402.11
IUPAC NameN-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)N=C(N)CCC3(F)F)c2)co1
InChIInChI=1S/C17H15F5N4O2/c1-8-24-12(6-28-8)15(27)25-9-4-10(14(20)11(19)5-9)16(7-18)17(21,22)3-2-13(23)26-16/h4-6H,2-3,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1
InChIKeyTXGMNDLMLSSDJP-MRXNPFEDSA-N
XLogP3.46
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide (CID 121334255) is N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide is Cc1nc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)N=C(N)CCC3(F)F)c2)co1.
What is the InChIKey of N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is TXGMNDLMLSSDJP-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15F5N4O2/c1-8-24-12(6-28-8)15(27)25-9-4-10(14(20)11(19)5-9)16(7-18)17(21,22)3-2-13(23)26-16/h4-6H,2-3,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1.
What are the key properties of N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide?
N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 402.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6S)-2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-2-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 121334255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).