N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide

C31H34FN3O6 — CID 11956772

IUPACN-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccc(F)cc2)c(-c2ccccc2)c(-c2ccncc2)n1CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C31H34FN3O6/c1-18(2)27-26(31(41)34-22-10-8-21(32)9-11-22)25(19-6-4-3-5-7-19)28(20-12-14-33-15-13-20)35(27)16-23(37)29(39)30(40)24(38)17-36/h3-15,18,23-24,29-30,36-40H,16-17H2,1-2H3,(H,34,41)
InChIKeyKTFKMUWTJSRHGB-UHFFFAOYSA-N
MW563.63 g/mol
LogP3.17
Rot. Bonds11

About N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide

N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide (PubChem CID 11956772) has the molecular formula C31H34FN3O6 and a molecular weight of 563.63 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide
PubChem CID11956772
Molecular FormulaC31H34FN3O6
Molecular Weight563.63 g/mol
Exact Mass563.24
IUPAC NameN-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide
SMILESCC(C)c1c(C(=O)Nc2ccc(F)cc2)c(-c2ccccc2)c(-c2ccncc2)n1CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C31H34FN3O6/c1-18(2)27-26(31(41)34-22-10-8-21(32)9-11-22)25(19-6-4-3-5-7-19)28(20-12-14-33-15-13-20)35(27)16-23(37)29(39)30(40)24(38)17-36/h3-15,18,23-24,29-30,36-40H,16-17H2,1-2H3,(H,34,41)
InChIKeyKTFKMUWTJSRHGB-UHFFFAOYSA-N
XLogP3.17
TPSA148.07 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 53.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide (CID 11956772) is N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide is CC(C)c1c(C(=O)Nc2ccc(F)cc2)c(-c2ccccc2)c(-c2ccncc2)n1CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide?
The InChIKey is KTFKMUWTJSRHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O6/c1-18(2)27-26(31(41)34-22-10-8-21(32)9-11-22)25(19-6-4-3-5-7-19)28(20-12-14-33-15-13-20)35(27)16-23(37)29(39)30(40)24(38)17-36/h3-15,18,23-24,29-30,36-40H,16-17H2,1-2H3,(H,34,41).
What are the key properties of N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide?
N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide has a molecular weight of 563.63 g/mol, XLogP of 3.17, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-(2,3,4,5,6-pentahydroxyhexyl)-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide is sourced from PubChem (CID 11956772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).