5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C28H23F6N5O3 — CID 129129867

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(O)c1cn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)nc1C(F)(F)F
InChIInChI=1S/C28H23F6N5O3/c1-14(40)21-12-39(38-26(21)28(32,33)34)13-24(41)37-23(9-15-7-17(29)11-18(30)8-15)25-19(3-2-6-36-25)16-4-5-22(31)20(10-16)27(35)42/h2-8,10-12,14,23,40H,9,13H2,1H3,(H2,35,42)(H,37,41)/t14?,23-/m0/s1
InChIKeyUIMBNHCPONURFG-AQJFCTLQSA-N
MW591.51 g/mol
LogP4.63
Rot. Bonds9

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 129129867) has the molecular formula C28H23F6N5O3 and a molecular weight of 591.51 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID129129867
Molecular FormulaC28H23F6N5O3
Molecular Weight591.51 g/mol
Exact Mass591.17
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(O)c1cn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)nc1C(F)(F)F
InChIInChI=1S/C28H23F6N5O3/c1-14(40)21-12-39(38-26(21)28(32,33)34)13-24(41)37-23(9-15-7-17(29)11-18(30)8-15)25-19(3-2-6-36-25)16-4-5-22(31)20(10-16)27(35)42/h2-8,10-12,14,23,40H,9,13H2,1H3,(H2,35,42)(H,37,41)/t14?,23-/m0/s1
InChIKeyUIMBNHCPONURFG-AQJFCTLQSA-N
XLogP4.63
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.51
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 129129867) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is CC(O)c1cn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)nc1C(F)(F)F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is UIMBNHCPONURFG-AQJFCTLQSA-N. The full InChI is InChI=1S/C28H23F6N5O3/c1-14(40)21-12-39(38-26(21)28(32,33)34)13-24(41)37-23(9-15-7-17(29)11-18(30)8-15)25-19(3-2-6-36-25)16-4-5-22(31)20(10-16)27(35)42/h2-8,10-12,14,23,40H,9,13H2,1H3,(H2,35,42)(H,37,41)/t14?,23-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 591.51 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(1-hydroxyethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 129129867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).