N-[5-chloro-4-[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]-2-pyridinyl]acetamide

C25H20Cl2FN9O2 — CID 162684107

IUPACN-[5-chloro-4-[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]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(Cl)cn1
InChIInChI=1S/C25H20Cl2FN9O2/c1-12(38)32-21-8-15(17(27)9-29-21)18-10-30-25(33-18)20-4-2-14-6-13(7-22(39)37(14)20)23-19(36-11-31-34-35-36)5-3-16(26)24(23)28/h3,5,7-11,14,20H,2,4,6H2,1H3,(H,30,33)(H,29,32,38)/t14?,20-/m0/s1
InChIKeyRDLNOQFQDDHOTG-LGTGAQBVSA-N
MW568.40 g/mol
LogP4.37
Rot. Bonds5

About N-[5-chloro-4-[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]-2-pyridinyl]acetamide

N-[5-chloro-4-[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]-2-pyridinyl]acetamide (PubChem CID 162684107) has the molecular formula C25H20Cl2FN9O2 and a molecular weight of 568.40 g/mol. Its IUPAC name is N-[5-chloro-4-[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]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-4-[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]-2-pyridinyl]acetamide
PubChem CID162684107
Molecular FormulaC25H20Cl2FN9O2
Molecular Weight568.40 g/mol
Exact Mass567.11
IUPAC NameN-[5-chloro-4-[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]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(Cl)cn1
InChIInChI=1S/C25H20Cl2FN9O2/c1-12(38)32-21-8-15(17(27)9-29-21)18-10-30-25(33-18)20-4-2-14-6-13(7-22(39)37(14)20)23-19(36-11-31-34-35-36)5-3-16(26)24(23)28/h3,5,7-11,14,20H,2,4,6H2,1H3,(H,30,33)(H,29,32,38)/t14?,20-/m0/s1
InChIKeyRDLNOQFQDDHOTG-LGTGAQBVSA-N
XLogP4.37
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.40
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-chloro-4-[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]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[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]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-chloro-4-[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]-2-pyridinyl]acetamide (CID 162684107) is N-[5-chloro-4-[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]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-chloro-4-[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]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-chloro-4-[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]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(Cl)cn1.
What is the InChIKey of N-[5-chloro-4-[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]-2-pyridinyl]acetamide?
The InChIKey is RDLNOQFQDDHOTG-LGTGAQBVSA-N. The full InChI is InChI=1S/C25H20Cl2FN9O2/c1-12(38)32-21-8-15(17(27)9-29-21)18-10-30-25(33-18)20-4-2-14-6-13(7-22(39)37(14)20)23-19(36-11-31-34-35-36)5-3-16(26)24(23)28/h3,5,7-11,14,20H,2,4,6H2,1H3,(H,30,33)(H,29,32,38)/t14?,20-/m0/s1.
What are the key properties of N-[5-chloro-4-[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]-2-pyridinyl]acetamide?
N-[5-chloro-4-[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]-2-pyridinyl]acetamide has a molecular weight of 568.40 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[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]-2-pyridinyl]acetamide is sourced from PubChem (CID 162684107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).