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

C26H20ClFN10O — CID 162684609

IUPAC7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)CC2CCC(c3ncc(-c4ccnc(-c5ccn[nH]5)c4)[nH]3)N12
InChIInChI=1S/C26H20ClFN10O/c27-17-2-4-21(37-13-32-35-36-37)24(25(17)28)15-9-16-1-3-22(38(16)23(39)11-15)26-30-12-20(33-26)14-5-7-29-19(10-14)18-6-8-31-34-18/h2,4-8,10-13,16,22H,1,3,9H2,(H,30,33)(H,31,34)
InChIKeyYXRZWOCALHAMDN-UHFFFAOYSA-N
MW542.97 g/mol
LogP4.15
Rot. Bonds5

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

7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684609) has the molecular formula C26H20ClFN10O and a molecular weight of 542.97 g/mol. Its IUPAC name is 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684609
Molecular FormulaC26H20ClFN10O
Molecular Weight542.97 g/mol
Exact Mass542.15
IUPAC Name7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)CC2CCC(c3ncc(-c4ccnc(-c5ccn[nH]5)c4)[nH]3)N12
InChIInChI=1S/C26H20ClFN10O/c27-17-2-4-21(37-13-32-35-36-37)24(25(17)28)15-9-16-1-3-22(38(16)23(39)11-15)26-30-12-20(33-26)14-5-7-29-19(10-14)18-6-8-31-34-18/h2,4-8,10-13,16,22H,1,3,9H2,(H,30,33)(H,31,34)
InChIKeyYXRZWOCALHAMDN-UHFFFAOYSA-N
XLogP4.15
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.97
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684609) is 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is O=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)CC2CCC(c3ncc(-c4ccnc(-c5ccn[nH]5)c4)[nH]3)N12.
What is the InChIKey of 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is YXRZWOCALHAMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN10O/c27-17-2-4-21(37-13-32-35-36-37)24(25(17)28)15-9-16-1-3-22(38(16)23(39)11-15)26-30-12-20(33-26)14-5-7-29-19(10-14)18-6-8-31-34-18/h2,4-8,10-13,16,22H,1,3,9H2,(H,30,33)(H,31,34).
What are the key properties of 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 542.97 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(1H-pyrazol-5-yl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).