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

C24H17ClF4N8O2 — CID 162684049

IUPAC(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)CC2CC[C@@H](c3nc(-c4ccnc(OC(F)F)c4)c(F)[nH]3)N12
InChIInChI=1S/C24H17ClF4N8O2/c25-14-2-4-15(36-10-31-34-35-36)19(20(14)26)12-7-13-1-3-16(37(13)18(38)9-12)23-32-21(22(27)33-23)11-5-6-30-17(8-11)39-24(28)29/h2,4-6,8-10,13,16,24H,1,3,7H2,(H,32,33)/t13?,16-/m0/s1
InChIKeyAIMMSBQJPYBMLJ-VYIIXAMBSA-N
MW560.90 g/mol
LogP4.50
Rot. Bonds6

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

(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684049) has the molecular formula C24H17ClF4N8O2 and a molecular weight of 560.90 g/mol. Its IUPAC name is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684049
Molecular FormulaC24H17ClF4N8O2
Molecular Weight560.90 g/mol
Exact Mass560.11
IUPAC Name(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)CC2CC[C@@H](c3nc(-c4ccnc(OC(F)F)c4)c(F)[nH]3)N12
InChIInChI=1S/C24H17ClF4N8O2/c25-14-2-4-15(36-10-31-34-35-36)19(20(14)26)12-7-13-1-3-16(37(13)18(38)9-12)23-32-21(22(27)33-23)11-5-6-30-17(8-11)39-24(28)29/h2,4-6,8-10,13,16,24H,1,3,7H2,(H,32,33)/t13?,16-/m0/s1
InChIKeyAIMMSBQJPYBMLJ-VYIIXAMBSA-N
XLogP4.50
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.90
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-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)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684049) is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is O=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)CC2CC[C@@H](c3nc(-c4ccnc(OC(F)F)c4)c(F)[nH]3)N12.
What is the InChIKey of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is AIMMSBQJPYBMLJ-VYIIXAMBSA-N. The full InChI is InChI=1S/C24H17ClF4N8O2/c25-14-2-4-15(36-10-31-34-35-36)19(20(14)26)12-7-13-1-3-16(37(13)18(38)9-12)23-32-21(22(27)33-23)11-5-6-30-17(8-11)39-24(28)29/h2,4-6,8-10,13,16,24H,1,3,7H2,(H,32,33)/t13?,16-/m0/s1.
What are the key properties of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 560.90 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-[2-(difluoromethoxy)-4-pyridinyl]-5-fluoro-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).