(3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate

C26H27FN3O4- — CID 91895921

IUPAC(3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)n1c(C#N)c(-c2ccccn2)c(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C26H28FN3O4/c1-16(2)30-22(11-10-19(31)13-20(32)14-24(33)34)25(17-6-8-18(27)9-7-17)26(23(30)15-28)21-5-3-4-12-29-21/h3-9,12,16,19-20,31-32H,10-11,13-14H2,1-2H3,(H,33,34)/p-1/t19-,20-/m1/s1
InChIKeySROAHSZUIFXTRD-WOJBJXKFSA-M
MW464.52 g/mol
LogP2.99
Rot. Bonds10

About (3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate

(3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate (PubChem CID 91895921) has the molecular formula C26H27FN3O4- and a molecular weight of 464.52 g/mol. Its IUPAC name is (3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
PubChem CID91895921
Molecular FormulaC26H27FN3O4-
Molecular Weight464.52 g/mol
Exact Mass464.20
IUPAC Name(3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)n1c(C#N)c(-c2ccccn2)c(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C26H28FN3O4/c1-16(2)30-22(11-10-19(31)13-20(32)14-24(33)34)25(17-6-8-18(27)9-7-17)26(23(30)15-28)21-5-3-4-12-29-21/h3-9,12,16,19-20,31-32H,10-11,13-14H2,1-2H3,(H,33,34)/p-1/t19-,20-/m1/s1
InChIKeySROAHSZUIFXTRD-WOJBJXKFSA-M
XLogP2.99
TPSA122.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

sodium (3R,5R)-7-[5-(ethylcarbamoyl)-3-(4-fluorophenyl)-1-(propan-2-yl)-4-(pyridin-2-yl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021425
sodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-(propan-2-yl)-4-(pyridin-2-yl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoate
CID 60021456
Sodium 7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 23714444
(3R,5S,6E)-7-[2,3-bis(4-fluorophenyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 44392476
(3R,5S,6E)-7-[4-(4-fluorophenyl)-1-phenyl-2-(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 44374901
(3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 56947023
(3R,5S,6E)-7-[4-(4-fluorophenyl)-1,2-bis(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 56947035
sodium (3R,5R)-7-[1-cyclohexyl-4-(4-fluorophenyl)-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 44374825
sodium (3R,5R)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 44374858
sodium (3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyheptanoate
CID 44374861
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-1,2-di(propan-2-yl)pyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 44374884
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-1-phenyl-2-propan-2-ylpyrrol-3-yl]-3,5-dihydroxyhept-6-enoate
CID 44374900

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate (CID 91895921) is (3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for (3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate is CC(C)n1c(C#N)c(-c2ccccn2)c(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].
What is the InChIKey of (3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The InChIKey is SROAHSZUIFXTRD-WOJBJXKFSA-M. The full InChI is InChI=1S/C26H28FN3O4/c1-16(2)30-22(11-10-19(31)13-20(32)14-24(33)34)25(17-6-8-18(27)9-7-17)26(23(30)15-28)21-5-3-4-12-29-21/h3-9,12,16,19-20,31-32H,10-11,13-14H2,1-2H3,(H,33,34)/p-1/t19-,20-/m1/s1.
What are the key properties of (3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate has a molecular weight of 464.52 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[5-cyano-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 91895921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).