(3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid

C25H29FN4O5 — CID 11569278

IUPAC(3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCNc1cc(-c2nc(C3(O)CC3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C25H29FN4O5/c1-27-20-12-16(6-10-28-20)22-23(15-2-4-17(26)5-3-15)30(24(29-22)25(35)8-9-25)11-7-18(31)13-19(32)14-21(33)34/h2-6,10,12,18-19,31-32,35H,7-9,11,13-14H2,1H3,(H,27,28)(H,33,34)/t18-,19-/m1/s1
InChIKeyNWSPKEMHZGSSAS-RTBURBONSA-N
MW484.53 g/mol
LogP2.75
Rot. Bonds11

About (3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11569278) has the molecular formula C25H29FN4O5 and a molecular weight of 484.53 g/mol. Its IUPAC name is (3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name(3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID11569278
Molecular FormulaC25H29FN4O5
Molecular Weight484.53 g/mol
Exact Mass484.21
IUPAC Name(3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCNc1cc(-c2nc(C3(O)CC3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C25H29FN4O5/c1-27-20-12-16(6-10-28-20)22-23(15-2-4-17(26)5-3-15)30(24(29-22)25(35)8-9-25)11-7-18(31)13-19(32)14-21(33)34/h2-6,10,12,18-19,31-32,35H,7-9,11,13-14H2,1H3,(H,27,28)(H,33,34)/t18-,19-/m1/s1
InChIKeyNWSPKEMHZGSSAS-RTBURBONSA-N
XLogP2.75
TPSA140.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of (3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11569278) is (3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for (3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for (3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid is CNc1cc(-c2nc(C3(O)CC3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2-c2ccc(F)cc2)ccn1.
What is the InChIKey of (3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is NWSPKEMHZGSSAS-RTBURBONSA-N. The full InChI is InChI=1S/C25H29FN4O5/c1-27-20-12-16(6-10-28-20)22-23(15-2-4-17(26)5-3-15)30(24(29-22)25(35)8-9-25)11-7-18(31)13-19(32)14-21(33)34/h2-6,10,12,18-19,31-32,35H,7-9,11,13-14H2,1H3,(H,27,28)(H,33,34)/t18-,19-/m1/s1.
What are the key properties of (3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid?
(3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 484.53 g/mol, XLogP of 2.75, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[5-(4-fluorophenyl)-2-(1-hydroxycyclopropyl)-4-[2-(methylamino)-4-pyridinyl]imidazol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11569278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).