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

C22H16ClF4N9O — CID 162684736

IUPAC(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3ncc(-c4cn[nH]c4C(F)(F)F)[nH]3)N12
InChIInChI=1S/C22H16ClF4N9O/c23-13-2-4-15(35-9-30-33-34-35)18(19(13)24)10-5-11-1-3-16(36(11)17(37)6-10)21-28-8-14(31-21)12-7-29-32-20(12)22(25,26)27/h2,4,6-9,11,16H,1,3,5H2,(H,28,31)(H,29,32)/t11-,16+/m1/s1
InChIKeyOMENXXVSZPDLLB-BZNIZROVSA-N
MW533.88 g/mol
LogP4.11
Rot. Bonds4

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

(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684736) has the molecular formula C22H16ClF4N9O and a molecular weight of 533.88 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684736
Molecular FormulaC22H16ClF4N9O
Molecular Weight533.88 g/mol
Exact Mass533.11
IUPAC Name(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESO=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3ncc(-c4cn[nH]c4C(F)(F)F)[nH]3)N12
InChIInChI=1S/C22H16ClF4N9O/c23-13-2-4-15(35-9-30-33-34-35)18(19(13)24)10-5-11-1-3-16(36(11)17(37)6-10)21-28-8-14(31-21)12-7-29-32-20(12)22(25,26)27/h2,4,6-9,11,16H,1,3,5H2,(H,28,31)(H,29,32)/t11-,16+/m1/s1
InChIKeyOMENXXVSZPDLLB-BZNIZROVSA-N
XLogP4.11
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.88
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

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Related Compounds

(2e)-N-{(1s)-1-[4-(3-Amino-1h-Indazol-6-Yl)-1h-Imidazol-2-Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enamide
CID 90478342
methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate
CID 117828744
1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-pyrazol-1-ylphenyl)methyl]urea
CID 24765249
(E)-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 57976444
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-5-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide
CID 66744663
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-15-yl]prop-2-enamide
CID 66744960
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(12E,15S)-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2,4,6,12,16-hexaen-15-yl]prop-2-enamide
CID 66744998
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide
CID 68079141
CID 68096960
CID 68096960
US10487086, Example I-72
CID 154700359
US20230295157, Example 358
CID 162684059
US20230295157, Example 87
CID 162684085

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684736) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is O=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3ncc(-c4cn[nH]c4C(F)(F)F)[nH]3)N12.
What is the InChIKey of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is OMENXXVSZPDLLB-BZNIZROVSA-N. The full InChI is InChI=1S/C22H16ClF4N9O/c23-13-2-4-15(35-9-30-33-34-35)18(19(13)24)10-5-11-1-3-16(36(11)17(37)6-10)21-28-8-14(31-21)12-7-29-32-20(12)22(25,26)27/h2,4,6-9,11,16H,1,3,5H2,(H,28,31)(H,29,32)/t11-,16+/m1/s1.
What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 533.88 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).