3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide

C19H18F2N4O2 — CID 131636042

IUPAC3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide
SMILESN#Cc1cc(C(=O)N[C@H](CO)c2c(F)cccc2F)ccc1C1CNNC1
InChIInChI=1S/C19H18F2N4O2/c20-15-2-1-3-16(21)18(15)17(10-26)25-19(27)11-4-5-14(12(6-11)7-22)13-8-23-24-9-13/h1-6,13,17,23-24,26H,8-10H2,(H,25,27)/t17-/m1/s1
InChIKeyIEHKGJGJHLNEPG-QGZVFWFLSA-N
MW372.38 g/mol
LogP1.49
Rot. Bonds5

About 3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide

3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide (PubChem CID 131636042) has the molecular formula C19H18F2N4O2 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide.

Molecular Properties

Compound Name3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide
PubChem CID131636042
Molecular FormulaC19H18F2N4O2
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide
SMILESN#Cc1cc(C(=O)N[C@H](CO)c2c(F)cccc2F)ccc1C1CNNC1
InChIInChI=1S/C19H18F2N4O2/c20-15-2-1-3-16(21)18(15)17(10-26)25-19(27)11-4-5-14(12(6-11)7-22)13-8-23-24-9-13/h1-6,13,17,23-24,26H,8-10H2,(H,25,27)/t17-/m1/s1
InChIKeyIEHKGJGJHLNEPG-QGZVFWFLSA-N
XLogP1.49
TPSA97.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636037
N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-3-methyl-4-pyrazolidin-4-ylbenzamide
CID 131636041
3-chloro-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide
CID 131636044
N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-yl-3-(trifluoromethyl)benzamide
CID 131636046
N-[1-(2-fluorophenyl)ethyl]-3-(1-hydroxyethyl)-4-pyrazolidin-4-ylbenzamide
CID 131636102
N-[(1R)-1-(2-fluorophenyl)ethyl]-3-(1-hydroxyethyl)-4-pyrazolidin-4-ylbenzamide
CID 131636103
N-[1-(2,6-difluorophenyl)ethyl]-3-(1-hydroxyethyl)-4-pyrazolidin-4-ylbenzamide
CID 131636106
N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-(1-hydroxyethyl)-4-pyrazolidin-4-ylbenzamide
CID 131636108
US10723742, Example 37
CID 135339350
US10723742, Example 20
CID 135339505
US10723742, Example 70
CID 135339586
US10723742, Example 63
CID 135339656

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide?
The IUPAC name of 3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide (CID 131636042) is 3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide.
What is the SMILES notation for 3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide?
The canonical SMILES for 3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide is N#Cc1cc(C(=O)N[C@H](CO)c2c(F)cccc2F)ccc1C1CNNC1.
What is the InChIKey of 3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide?
The InChIKey is IEHKGJGJHLNEPG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18F2N4O2/c20-15-2-1-3-16(21)18(15)17(10-26)25-19(27)11-4-5-14(12(6-11)7-22)13-8-23-24-9-13/h1-6,13,17,23-24,26H,8-10H2,(H,25,27)/t17-/m1/s1.
What are the key properties of 3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide?
3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide has a molecular weight of 372.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1S)-1-(2,6-difluorophenyl)-2-hydroxyethyl]-4-pyrazolidin-4-ylbenzamide is sourced from PubChem (CID 131636042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).