N-[2-[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]phenyl]-2-methylpropanamide

C28H26ClFN8O2 — CID 169058552

IUPACN-[2-[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]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccccc1-c1cnc([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C28H26ClFN8O2/c1-15(2)28(40)34-20-6-4-3-5-18(20)21-13-31-27(33-21)23-9-7-17-11-16(12-24(39)38(17)23)25-22(37-14-32-35-36-37)10-8-19(29)26(25)30/h3-6,8,10,12-15,17,23H,7,9,11H2,1-2H3,(H,31,33)(H,34,40)/t17-,23+/m1/s1
InChIKeyVNAXGGMTQORKLC-HXOBKFHXSA-N
MW561.02 g/mol
LogP4.96
Rot. Bonds6

About N-[2-[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]phenyl]-2-methylpropanamide

N-[2-[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]phenyl]-2-methylpropanamide (PubChem CID 169058552) has the molecular formula C28H26ClFN8O2 and a molecular weight of 561.02 g/mol. Its IUPAC name is N-[2-[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]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[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]phenyl]-2-methylpropanamide
PubChem CID169058552
Molecular FormulaC28H26ClFN8O2
Molecular Weight561.02 g/mol
Exact Mass560.19
IUPAC NameN-[2-[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]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccccc1-c1cnc([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C28H26ClFN8O2/c1-15(2)28(40)34-20-6-4-3-5-18(20)21-13-31-27(33-21)23-9-7-17-11-16(12-24(39)38(17)23)25-22(37-14-32-35-36-37)10-8-19(29)26(25)30/h3-6,8,10,12-15,17,23H,7,9,11H2,1-2H3,(H,31,33)(H,34,40)/t17-,23+/m1/s1
InChIKeyVNAXGGMTQORKLC-HXOBKFHXSA-N
XLogP4.96
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.02
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[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]phenyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[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]phenyl]-2-methylpropanamide?
The IUPAC name of N-[2-[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]phenyl]-2-methylpropanamide (CID 169058552) is N-[2-[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]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[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]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[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]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccccc1-c1cnc([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1.
What is the InChIKey of N-[2-[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]phenyl]-2-methylpropanamide?
The InChIKey is VNAXGGMTQORKLC-HXOBKFHXSA-N. The full InChI is InChI=1S/C28H26ClFN8O2/c1-15(2)28(40)34-20-6-4-3-5-18(20)21-13-31-27(33-21)23-9-7-17-11-16(12-24(39)38(17)23)25-22(37-14-32-35-36-37)10-8-19(29)26(25)30/h3-6,8,10,12-15,17,23H,7,9,11H2,1-2H3,(H,31,33)(H,34,40)/t17-,23+/m1/s1.
What are the key properties of N-[2-[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]phenyl]-2-methylpropanamide?
N-[2-[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]phenyl]-2-methylpropanamide has a molecular weight of 561.02 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[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]phenyl]-2-methylpropanamide is sourced from PubChem (CID 169058552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).