(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide

C24H17ClF2N8O4 — CID 167379131

IUPAC(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide
SMILESO=C(Nc1ccc(-c2noc(=O)[nH]2)c(F)c1)[C@@H]1CCC2CC(c3c(-n4cnnn4)ccc(Cl)c3F)=CC(=O)N21
InChIInChI=1S/C24H17ClF2N8O4/c25-15-4-6-17(34-10-28-32-33-34)20(21(15)27)11-7-13-2-5-18(35(13)19(36)8-11)23(37)29-12-1-3-14(16(26)9-12)22-30-24(38)39-31-22/h1,3-4,6,8-10,13,18H,2,5,7H2,(H,29,37)(H,30,31,38)/t13?,18-/m0/s1
InChIKeyULFCCDKGECHWSW-UWBLVGDVSA-N
MW554.90 g/mol
LogP2.72
Rot. Bonds5

About (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide

(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide (PubChem CID 167379131) has the molecular formula C24H17ClF2N8O4 and a molecular weight of 554.90 g/mol. Its IUPAC name is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide
PubChem CID167379131
Molecular FormulaC24H17ClF2N8O4
Molecular Weight554.90 g/mol
Exact Mass554.10
IUPAC Name(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide
SMILESO=C(Nc1ccc(-c2noc(=O)[nH]2)c(F)c1)[C@@H]1CCC2CC(c3c(-n4cnnn4)ccc(Cl)c3F)=CC(=O)N21
InChIInChI=1S/C24H17ClF2N8O4/c25-15-4-6-17(34-10-28-32-33-34)20(21(15)27)11-7-13-2-5-18(35(13)19(36)8-11)23(37)29-12-1-3-14(16(26)9-12)22-30-24(38)39-31-22/h1,3-4,6,8-10,13,18H,2,5,7H2,(H,29,37)(H,30,31,38)/t13?,18-/m0/s1
InChIKeyULFCCDKGECHWSW-UWBLVGDVSA-N
XLogP2.72
TPSA151.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.90
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]quinoxalin-6-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide
CID 175846648
N-[2-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]acetamide
CID 169058478
(3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-4-deuterio-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058623
(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684704
2-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-N-methylbenzamide
CID 162684086
(3S)-3-[5-(2-aminophenyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684158
methyl N-[4-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-2-pyridinyl]carbamate
CID 162684331
6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-5-fluoro-1,4-dihydro-3,1-benzoxazin-2-one
CID 169058511
(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058458
(8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(4-chloro-1H-pyrazol-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684710
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684559
(3S,8aR)-3-[5-(2-amino-3-chloro-4-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058450

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide?
The IUPAC name of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide (CID 167379131) is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide.
What is the SMILES notation for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide?
The canonical SMILES for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide is O=C(Nc1ccc(-c2noc(=O)[nH]2)c(F)c1)[C@@H]1CCC2CC(c3c(-n4cnnn4)ccc(Cl)c3F)=CC(=O)N21.
What is the InChIKey of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide?
The InChIKey is ULFCCDKGECHWSW-UWBLVGDVSA-N. The full InChI is InChI=1S/C24H17ClF2N8O4/c25-15-4-6-17(34-10-28-32-33-34)20(21(15)27)11-7-13-2-5-18(35(13)19(36)8-11)23(37)29-12-1-3-14(16(26)9-12)22-30-24(38)39-31-22/h1,3-4,6,8-10,13,18H,2,5,7H2,(H,29,37)(H,30,31,38)/t13?,18-/m0/s1.
What are the key properties of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide?
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide has a molecular weight of 554.90 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxamide is sourced from PubChem (CID 167379131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).