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

C24H19ClF4N4O3 — CID 162684578

IUPAC(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-[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](c3ncc(-c4ccnc(CO)c4F)[nH]3)N12
InChIInChI=1S/C24H19ClF4N4O3/c25-14-2-4-18(36-24(28)29)20(22(14)27)11-7-12-1-3-17(33(12)19(35)8-11)23-31-9-15(32-23)13-5-6-30-16(10-34)21(13)26/h2,4-6,8-9,12,17,24,34H,1,3,7,10H2,(H,31,32)/t12-,17+/m1/s1
InChIKeyZTVYWDSZABDCGT-PXAZEXFGSA-N
MW522.89 g/mol
LogP5.02
Rot. Bonds6

About (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-[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-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684578) has the molecular formula C24H19ClF4N4O3 and a molecular weight of 522.89 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-[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-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684578
Molecular FormulaC24H19ClF4N4O3
Molecular Weight522.89 g/mol
Exact Mass522.11
IUPAC Name(3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-[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](c3ncc(-c4ccnc(CO)c4F)[nH]3)N12
InChIInChI=1S/C24H19ClF4N4O3/c25-14-2-4-18(36-24(28)29)20(22(14)27)11-7-12-1-3-17(33(12)19(35)8-11)23-31-9-15(32-23)13-5-6-30-16(10-34)21(13)26/h2,4-6,8-9,12,17,24,34H,1,3,7,10H2,(H,31,32)/t12-,17+/m1/s1
InChIKeyZTVYWDSZABDCGT-PXAZEXFGSA-N
XLogP5.02
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.89
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-[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-[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-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684578) is (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-[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-[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-[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](c3ncc(-c4ccnc(CO)c4F)[nH]3)N12.
What is the InChIKey of (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is ZTVYWDSZABDCGT-PXAZEXFGSA-N. The full InChI is InChI=1S/C24H19ClF4N4O3/c25-14-2-4-18(36-24(28)29)20(22(14)27)11-7-12-1-3-17(33(12)19(35)8-11)23-31-9-15(32-23)13-5-6-30-16(10-34)21(13)26/h2,4-6,8-9,12,17,24,34H,1,3,7,10H2,(H,31,32)/t12-,17+/m1/s1.
What are the key properties of (3S,8aR)-7-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-[5-[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-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 522.89 g/mol, XLogP of 5.02, 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-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).