(E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid

C28H31ClFNO5 — CID 176565814

IUPAC(E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc(C2CC2)c(COC2CC2)c1-c1ccc(Cl)cc1F
InChIInChI=1S/C28H31ClFNO5/c29-17-5-9-21(24(30)11-17)26-22(10-6-18(32)12-19(33)13-25(34)35)27(15-1-2-15)31-28(16-3-4-16)23(26)14-36-20-7-8-20/h5-6,9-11,15-16,18-20,32-33H,1-4,7-8,12-14H2,(H,34,35)/b10-6+/t18-,19-/m1/s1
InChIKeyIWPTZBXRSBKIPZ-CTDFLUCESA-N
MW516.01 g/mol
LogP5.57
Rot. Bonds12

About (E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 176565814) has the molecular formula C28H31ClFNO5 and a molecular weight of 516.01 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID176565814
Molecular FormulaC28H31ClFNO5
Molecular Weight516.01 g/mol
Exact Mass515.19
IUPAC Name(E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc(C2CC2)c(COC2CC2)c1-c1ccc(Cl)cc1F
InChIInChI=1S/C28H31ClFNO5/c29-17-5-9-21(24(30)11-17)26-22(10-6-18(32)12-19(33)13-25(34)35)27(15-1-2-15)31-28(16-3-4-16)23(26)14-36-20-7-8-20/h5-6,9-11,15-16,18-20,32-33H,1-4,7-8,12-14H2,(H,34,35)/b10-6+/t18-,19-/m1/s1
InChIKeyIWPTZBXRSBKIPZ-CTDFLUCESA-N
XLogP5.57
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.01
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid (CID 176565814) is (E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid is O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc(C2CC2)c(COC2CC2)c1-c1ccc(Cl)cc1F.
What is the InChIKey of (E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is IWPTZBXRSBKIPZ-CTDFLUCESA-N. The full InChI is InChI=1S/C28H31ClFNO5/c29-17-5-9-21(24(30)11-17)26-22(10-6-18(32)12-19(33)13-25(34)35)27(15-1-2-15)31-28(16-3-4-16)23(26)14-36-20-7-8-20/h5-6,9-11,15-16,18-20,32-33H,1-4,7-8,12-14H2,(H,34,35)/b10-6+/t18-,19-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 516.01 g/mol, XLogP of 5.57, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-(4-chloro-2-fluorophenyl)-2,6-dicyclopropyl-5-(cyclopropyloxymethyl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 176565814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).