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

C31H34FN3O6 — CID 11956771

IUPACN-(4-fluorophenyl)-1-[(2S,3R,4R,5S)-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)n1C[C@H](O)[C@@H](O)[C@H](O)[C@@H](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)/t23-,24-,29+,30+/m0/s1
InChIKeyKTFKMUWTJSRHGB-BAAZAXTHSA-N
MW563.63 g/mol
LogP3.17
Rot. Bonds11

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

N-(4-fluorophenyl)-1-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide (PubChem CID 11956771) has the molecular formula C31H34FN3O6 and a molecular weight of 563.63 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-[(2S,3R,4R,5S)-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-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide
PubChem CID11956771
Molecular FormulaC31H34FN3O6
Molecular Weight563.63 g/mol
Exact Mass563.24
IUPAC NameN-(4-fluorophenyl)-1-[(2S,3R,4R,5S)-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)n1C[C@H](O)[C@@H](O)[C@H](O)[C@@H](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)/t23-,24-,29+,30+/m0/s1
InChIKeyKTFKMUWTJSRHGB-BAAZAXTHSA-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

Analyze N-(4-fluorophenyl)-1-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide with MolForge

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Related Compounds

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Atorvastatin lactone
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Atorvastatin EP Impurity B
CID 2250
Atorvastatin(1-)
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ent-Atorvastatin
CID 62976
Atorvastatin Sodium
CID 23665101
sodium (3R,5R)-7-[3-(4-fluorophenyl)-5-(phenylcarbamoyl)-1-(propan-2-yl)-4-(pyridin-2-yl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021401
(3R,5R)-7-[2-ethyl-5-(4-fluorophenyl)-3-(phenylcarbamoyl)-4-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11540766
(3R,5R)-7-[2-(4-Fluoro-phenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoyl pyrrol-1-yl]-3,5-dihydroxy-N-hydroxyheptanamide
CID 71655138
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-propoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 46917282
1-[2-[(2R,4R)-6-cyclohexyloxy-4-hydroxyoxan-2-yl]ethyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 46917350
Atorvastatin Ethyl Ester
CID 57892870

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-[(2S,3R,4R,5S)-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-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide (CID 11956771) is N-(4-fluorophenyl)-1-[(2S,3R,4R,5S)-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-[(2S,3R,4R,5S)-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-[(2S,3R,4R,5S)-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)n1C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of N-(4-fluorophenyl)-1-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide?
The InChIKey is KTFKMUWTJSRHGB-BAAZAXTHSA-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)/t23-,24-,29+,30+/m0/s1.
What are the key properties of N-(4-fluorophenyl)-1-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide?
N-(4-fluorophenyl)-1-[(2S,3R,4R,5S)-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-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]-4-phenyl-2-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide is sourced from PubChem (CID 11956771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).