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

C24H20ClF2N9O — CID 162684315

IUPAC(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCNc1ccc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(F)n1
InChIInChI=1S/C24H20ClF2N9O/c1-28-19-7-3-14(23(27)32-19)16-10-29-24(31-16)18-5-2-13-8-12(9-20(37)36(13)18)21-17(35-11-30-33-34-35)6-4-15(25)22(21)26/h3-4,6-7,9-11,13,18H,2,5,8H2,1H3,(H,28,32)(H,29,31)/t13?,18-/m0/s1
InChIKeyUXBKOABOOBBNAY-UWBLVGDVSA-N
MW523.94 g/mol
LogP3.94
Rot. Bonds5

About (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-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-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684315) has the molecular formula C24H20ClF2N9O and a molecular weight of 523.94 g/mol. Its IUPAC name is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-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-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684315
Molecular FormulaC24H20ClF2N9O
Molecular Weight523.94 g/mol
Exact Mass523.14
IUPAC Name(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCNc1ccc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(F)n1
InChIInChI=1S/C24H20ClF2N9O/c1-28-19-7-3-14(23(27)32-19)16-10-29-24(31-16)18-5-2-13-8-12(9-20(37)36(13)18)21-17(35-11-30-33-34-35)6-4-15(25)22(21)26/h3-4,6-7,9-11,13,18H,2,5,8H2,1H3,(H,28,32)(H,29,31)/t13?,18-/m0/s1
InChIKeyUXBKOABOOBBNAY-UWBLVGDVSA-N
XLogP3.94
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.94
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-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-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684315) is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-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-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-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-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CNc1ccc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(F)n1.
What is the InChIKey of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is UXBKOABOOBBNAY-UWBLVGDVSA-N. The full InChI is InChI=1S/C24H20ClF2N9O/c1-28-19-7-3-14(23(27)32-19)16-10-29-24(31-16)18-5-2-13-8-12(9-20(37)36(13)18)21-17(35-11-30-33-34-35)6-4-15(25)22(21)26/h3-4,6-7,9-11,13,18H,2,5,8H2,1H3,(H,28,32)(H,29,31)/t13?,18-/m0/s1.
What are the key properties of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-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-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 523.94 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 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-[5-[2-fluoro-6-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).