N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide

C27H28F3N5O4 — CID 176766148

IUPACN-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCOC[C@H](c1cc(F)c2oc(C3(CNC(=O)c4ccnn4C)CCC(F)CC3)nc2c1)c1cc(F)c[nH]c1=O
InChIInChI=1S/C27H28F3N5O4/c1-35-22(5-8-33-35)25(37)32-14-27(6-3-16(28)4-7-27)26-34-21-10-15(9-20(30)23(21)39-26)19(13-38-2)18-11-17(29)12-31-24(18)36/h5,8-12,16,19H,3-4,6-7,13-14H2,1-2H3,(H,31,36)(H,32,37)/t16?,19-,27?/m1/s1
InChIKeyIPVFTHWPEOJRCQ-UUKAEXBLSA-N
MW543.55 g/mol
LogP3.89
Rot. Bonds8

About N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide

N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 176766148) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID176766148
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC NameN-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCOC[C@H](c1cc(F)c2oc(C3(CNC(=O)c4ccnn4C)CCC(F)CC3)nc2c1)c1cc(F)c[nH]c1=O
InChIInChI=1S/C27H28F3N5O4/c1-35-22(5-8-33-35)25(37)32-14-27(6-3-16(28)4-7-27)26-34-21-10-15(9-20(30)23(21)39-26)19(13-38-2)18-11-17(29)12-31-24(18)36/h5,8-12,16,19H,3-4,6-7,13-14H2,1-2H3,(H,31,36)(H,32,37)/t16?,19-,27?/m1/s1
InChIKeyIPVFTHWPEOJRCQ-UUKAEXBLSA-N
XLogP3.89
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide (CID 176766148) is N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide is COC[C@H](c1cc(F)c2oc(C3(CNC(=O)c4ccnn4C)CCC(F)CC3)nc2c1)c1cc(F)c[nH]c1=O.
What is the InChIKey of N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is IPVFTHWPEOJRCQ-UUKAEXBLSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-35-22(5-8-33-35)25(37)32-14-27(6-3-16(28)4-7-27)26-34-21-10-15(9-20(30)23(21)39-26)19(13-38-2)18-11-17(29)12-31-24(18)36/h5,8-12,16,19H,3-4,6-7,13-14H2,1-2H3,(H,31,36)(H,32,37)/t16?,19-,27?/m1/s1.
What are the key properties of N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide?
N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-1-[7-fluoro-5-[(1R)-1-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyethyl]-1,3-benzoxazol-2-yl]cyclohexyl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 176766148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).