N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide

C28H25ClF2N8O2 — CID 169058460

IUPACN-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)c1ccc(-c2nc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2F)cc1
InChIInChI=1S/C28H25ClF2N8O2/c1-14(33-15(2)40)16-3-5-17(6-4-16)26-27(31)35-28(34-26)22-9-7-19-11-18(12-23(41)39(19)22)24-21(38-13-32-36-37-38)10-8-20(29)25(24)30/h3-6,8,10,12-14,19,22H,7,9,11H2,1-2H3,(H,33,40)(H,34,35)/t14-,19?,22+/m1/s1
InChIKeyZGPLTWLOJCQFNY-SROYVJGESA-N
MW579.01 g/mol
LogP4.70
Rot. Bonds6

About N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide

N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide (PubChem CID 169058460) has the molecular formula C28H25ClF2N8O2 and a molecular weight of 579.01 g/mol. Its IUPAC name is N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide
PubChem CID169058460
Molecular FormulaC28H25ClF2N8O2
Molecular Weight579.01 g/mol
Exact Mass578.18
IUPAC NameN-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)c1ccc(-c2nc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2F)cc1
InChIInChI=1S/C28H25ClF2N8O2/c1-14(33-15(2)40)16-3-5-17(6-4-16)26-27(31)35-28(34-26)22-9-7-19-11-18(12-23(41)39(19)22)24-21(38-13-32-36-37-38)10-8-20(29)25(24)30/h3-6,8,10,12-14,19,22H,7,9,11H2,1-2H3,(H,33,40)(H,34,35)/t14-,19?,22+/m1/s1
InChIKeyZGPLTWLOJCQFNY-SROYVJGESA-N
XLogP4.70
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.01
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide (CID 169058460) is N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide is CC(=O)N[C@H](C)c1ccc(-c2nc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2F)cc1.
What is the InChIKey of N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide?
The InChIKey is ZGPLTWLOJCQFNY-SROYVJGESA-N. The full InChI is InChI=1S/C28H25ClF2N8O2/c1-14(33-15(2)40)16-3-5-17(6-4-16)26-27(31)35-28(34-26)22-9-7-19-11-18(12-23(41)39(19)22)24-21(38-13-32-36-37-38)10-8-20(29)25(24)30/h3-6,8,10,12-14,19,22H,7,9,11H2,1-2H3,(H,33,40)(H,34,35)/t14-,19?,22+/m1/s1.
What are the key properties of N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide?
N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide has a molecular weight of 579.01 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 169058460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).