N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

C18H18F5N5O — CID 121342592

IUPACN-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESC[C@@]1(F)C[C@H](F)[C@@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C1N
InChIInChI=1S/C18H18F5N5O/c1-17(23)8-13(20)18(2,26-15(17)24)10-7-9(3-4-11(10)19)25-14(29)12-5-6-28(27-12)16(21)22/h3-7,13,16H,8H2,1-2H3,(H2,24,26)(H,25,29)/t13-,17+,18+/m0/s1
InChIKeyWXDMVGSXLBQAFT-MORSLUCNSA-N
MW415.37 g/mol
LogP3.71
Rot. Bonds4

About N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide

N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 121342592) has the molecular formula C18H18F5N5O and a molecular weight of 415.37 g/mol. Its IUPAC name is N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID121342592
Molecular FormulaC18H18F5N5O
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC NameN-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESC[C@@]1(F)C[C@H](F)[C@@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C1N
InChIInChI=1S/C18H18F5N5O/c1-17(23)8-13(20)18(2,26-15(17)24)10-7-9(3-4-11(10)19)25-14(29)12-5-6-28(27-12)16(21)22/h3-7,13,16H,8H2,1-2H3,(H2,24,26)(H,25,29)/t13-,17+,18+/m0/s1
InChIKeyWXDMVGSXLBQAFT-MORSLUCNSA-N
XLogP3.71
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 121342592) is N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is C[C@@]1(F)C[C@H](F)[C@@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C1N.
What is the InChIKey of N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is WXDMVGSXLBQAFT-MORSLUCNSA-N. The full InChI is InChI=1S/C18H18F5N5O/c1-17(23)8-13(20)18(2,26-15(17)24)10-7-9(3-4-11(10)19)25-14(29)12-5-6-28(27-12)16(21)22/h3-7,13,16H,8H2,1-2H3,(H2,24,26)(H,25,29)/t13-,17+,18+/m0/s1.
What are the key properties of N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 415.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 121342592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).