2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

C28H24F5N5O3 — CID 71204575

IUPAC2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCOCc1cc(C(F)(F)F)nn1CC(=O)N[C@@H](Cc1cccc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C28H24F5N5O3/c1-41-15-19-13-24(28(31,32)33)37-38(19)14-25(39)36-23(11-16-4-2-5-18(29)10-16)26-20(6-3-9-35-26)17-7-8-22(30)21(12-17)27(34)40/h2-10,12-13,23H,11,14-15H2,1H3,(H2,34,40)(H,36,39)/t23-/m0/s1
InChIKeyCDTCCCKVPVRENK-QHCPKHFHSA-N
MW573.52 g/mol
LogP4.59
Rot. Bonds10

About 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71204575) has the molecular formula C28H24F5N5O3 and a molecular weight of 573.52 g/mol. Its IUPAC name is 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
PubChem CID71204575
Molecular FormulaC28H24F5N5O3
Molecular Weight573.52 g/mol
Exact Mass573.18
IUPAC Name2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
SMILESCOCc1cc(C(F)(F)F)nn1CC(=O)N[C@@H](Cc1cccc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C28H24F5N5O3/c1-41-15-19-13-24(28(31,32)33)37-38(19)14-25(39)36-23(11-16-4-2-5-18(29)10-16)26-20(6-3-9-35-26)17-7-8-22(30)21(12-17)27(34)40/h2-10,12-13,23H,11,14-15H2,1H3,(H2,34,40)(H,36,39)/t23-/m0/s1
InChIKeyCDTCCCKVPVRENK-QHCPKHFHSA-N
XLogP4.59
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The IUPAC name of 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71204575) is 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The canonical SMILES for 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is COCc1cc(C(F)(F)F)nn1CC(=O)N[C@@H](Cc1cccc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
The InChIKey is CDTCCCKVPVRENK-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H24F5N5O3/c1-41-15-19-13-24(28(31,32)33)37-38(19)14-25(39)36-23(11-16-4-2-5-18(29)10-16)26-20(6-3-9-35-26)17-7-8-22(30)21(12-17)27(34)40/h2-10,12-13,23H,11,14-15H2,1H3,(H2,34,40)(H,36,39)/t23-/m0/s1.
What are the key properties of 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?
2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 573.52 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71204575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).