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

C26H29FN3NaO5 — CID 23689007

IUPACsodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(N)=O.[Na+]
InChIInChI=1S/C26H30FN3O5.Na/c1-15(2)30-21(11-10-18(31)13-19(32)14-22(33)34)23(16-6-8-17(27)9-7-16)24(25(30)26(28)35)20-5-3-4-12-29-20;/h3-9,12,15,18-19,31-32H,10-11,13-14H2,1-2H3,(H2,28,35)(H,33,34);/q;+1/p-1/t18-,19-;/m1./s1
InChIKeyFZLLTCORMNRZCD-STYNFMPRSA-M
MW505.52 g/mol
LogP-0.78
Rot. Bonds11

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

sodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate (PubChem CID 23689007) has the molecular formula C26H29FN3NaO5 and a molecular weight of 505.52 g/mol. Its IUPAC name is sodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
PubChem CID23689007
Molecular FormulaC26H29FN3NaO5
Molecular Weight505.52 g/mol
Exact Mass505.20
IUPAC Namesodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(N)=O.[Na+]
InChIInChI=1S/C26H30FN3O5.Na/c1-15(2)30-21(11-10-18(31)13-19(32)14-22(33)34)23(16-6-8-17(27)9-7-16)24(25(30)26(28)35)20-5-3-4-12-29-20;/h3-9,12,15,18-19,31-32H,10-11,13-14H2,1-2H3,(H2,28,35)(H,33,34);/q;+1/p-1/t18-,19-;/m1./s1
InChIKeyFZLLTCORMNRZCD-STYNFMPRSA-M
XLogP-0.78
TPSA141.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate (CID 23689007) is sodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate is CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccn2)c1C(N)=O.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The InChIKey is FZLLTCORMNRZCD-STYNFMPRSA-M. The full InChI is InChI=1S/C26H30FN3O5.Na/c1-15(2)30-21(11-10-18(31)13-19(32)14-22(33)34)23(16-6-8-17(27)9-7-16)24(25(30)26(28)35)20-5-3-4-12-29-20;/h3-9,12,15,18-19,31-32H,10-11,13-14H2,1-2H3,(H2,28,35)(H,33,34);/q;+1/p-1/t18-,19-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate has a molecular weight of 505.52 g/mol, XLogP of -0.78, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[5-carbamoyl-3-(4-fluorophenyl)-1-propan-2-yl-4-pyridin-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23689007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).