N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide

C28H30F5N7O5 — CID 118638897

IUPACN-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
SMILESC[C@H]1CCN(C(=O)C(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCc4cc(OC(C)(F)F)ccc4F)nn3)c(=O)c2F)C1
InChIInChI=1S/C28H30F5N7O5/c1-16-5-8-39(13-16)27(44)25(42)35-21-7-10-38(26(43)23(21)31)9-6-18(29)14-40-15-22(36-37-40)24(41)34-12-17-11-19(3-4-20(17)30)45-28(2,32)33/h3-4,7,10-11,15-16,18H,5-6,8-9,12-14H2,1-2H3,(H,34,41)(H,35,42)/t16-,18?/m0/s1
InChIKeyIUERTJBONYANIL-ATNAJCNCSA-N
MW639.58 g/mol
LogP2.87
Rot. Bonds11

About N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide

N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide (PubChem CID 118638897) has the molecular formula C28H30F5N7O5 and a molecular weight of 639.58 g/mol. Its IUPAC name is N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
PubChem CID118638897
Molecular FormulaC28H30F5N7O5
Molecular Weight639.58 g/mol
Exact Mass639.22
IUPAC NameN-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
SMILESC[C@H]1CCN(C(=O)C(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCc4cc(OC(C)(F)F)ccc4F)nn3)c(=O)c2F)C1
InChIInChI=1S/C28H30F5N7O5/c1-16-5-8-39(13-16)27(44)25(42)35-21-7-10-38(26(43)23(21)31)9-6-18(29)14-40-15-22(36-37-40)24(41)34-12-17-11-19(3-4-20(17)30)45-28(2,32)33/h3-4,7,10-11,15-16,18H,5-6,8-9,12-14H2,1-2H3,(H,34,41)(H,35,42)/t16-,18?/m0/s1
InChIKeyIUERTJBONYANIL-ATNAJCNCSA-N
XLogP2.87
TPSA140.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.58
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide (CID 118638897) is N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide is C[C@H]1CCN(C(=O)C(=O)Nc2ccn(CCC(F)Cn3cc(C(=O)NCc4cc(OC(C)(F)F)ccc4F)nn3)c(=O)c2F)C1.
What is the InChIKey of N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide?
The InChIKey is IUERTJBONYANIL-ATNAJCNCSA-N. The full InChI is InChI=1S/C28H30F5N7O5/c1-16-5-8-39(13-16)27(44)25(42)35-21-7-10-38(26(43)23(21)31)9-6-18(29)14-40-15-22(36-37-40)24(41)34-12-17-11-19(3-4-20(17)30)45-28(2,32)33/h3-4,7,10-11,15-16,18H,5-6,8-9,12-14H2,1-2H3,(H,34,41)(H,35,42)/t16-,18?/m0/s1.
What are the key properties of N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide?
N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide has a molecular weight of 639.58 g/mol, XLogP of 2.87, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[3-fluoro-4-[[2-[(3S)-3-methylpyrrolidin-1-yl]-2-oxoacetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118638897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).