(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C24H18ClF5N4O3 — CID 162684388

IUPAC(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(OC(F)F)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3nc(-c4ccnc(CO)c4F)c(F)[nH]3)N12
InChIInChI=1S/C24H18ClF5N4O3/c25-13-2-4-16(37-24(29)30)18(20(13)27)10-7-11-1-3-15(34(11)17(36)8-10)23-32-21(22(28)33-23)12-5-6-31-14(9-35)19(12)26/h2,4-6,8,11,15,24,35H,1,3,7,9H2,(H,32,33)/t11-,15+/m1/s1
InChIKeyCDWKQQJQHYEROC-ABAIWWIYSA-N
MW540.88 g/mol
LogP5.16
Rot. Bonds6

About (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684388) has the molecular formula C24H18ClF5N4O3 and a molecular weight of 540.88 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684388
Molecular FormulaC24H18ClF5N4O3
Molecular Weight540.88 g/mol
Exact Mass540.10
IUPAC Name(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(OC(F)F)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3nc(-c4ccnc(CO)c4F)c(F)[nH]3)N12
InChIInChI=1S/C24H18ClF5N4O3/c25-13-2-4-16(37-24(29)30)18(20(13)27)10-7-11-1-3-15(34(11)17(36)8-10)23-32-21(22(28)33-23)12-5-6-31-14(9-35)19(12)26/h2,4-6,8,11,15,24,35H,1,3,7,9H2,(H,32,33)/t11-,15+/m1/s1
InChIKeyCDWKQQJQHYEROC-ABAIWWIYSA-N
XLogP5.16
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.88
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684388) is (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is O=C1C=C(c2c(OC(F)F)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3nc(-c4ccnc(CO)c4F)c(F)[nH]3)N12.
What is the InChIKey of (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is CDWKQQJQHYEROC-ABAIWWIYSA-N. The full InChI is InChI=1S/C24H18ClF5N4O3/c25-13-2-4-16(37-24(29)30)18(20(13)27)10-7-11-1-3-15(34(11)17(36)8-10)23-32-21(22(28)33-23)12-5-6-31-14(9-35)19(12)26/h2,4-6,8,11,15,24,35H,1,3,7,9H2,(H,32,33)/t11-,15+/m1/s1.
What are the key properties of (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 540.88 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-fluoro-4-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).