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]-4-methoxyphenyl]cyclopropanecarboxamide

C29H26ClFN8O3 — CID 169058625

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]-4-methoxyphenyl]cyclopropanecarboxamide
SMILESCOc1ccc(NC(=O)C2CC2)c(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1
InChIInChI=1S/C29H26ClFN8O3/c1-42-18-5-7-21(35-29(41)15-2-3-15)19(12-18)22-13-32-28(34-22)24-8-4-17-10-16(11-25(40)39(17)24)26-23(38-14-33-36-37-38)9-6-20(30)27(26)31/h5-7,9,11-15,17,24H,2-4,8,10H2,1H3,(H,32,34)(H,35,41)/t17-,24+/m1/s1
InChIKeyOSHSNAXTHDVEBV-OSPHWJPCSA-N
MW589.03 g/mol
LogP4.72
Rot. Bonds7

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]-4-methoxyphenyl]cyclopropanecarboxamide

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]-4-methoxyphenyl]cyclopropanecarboxamide (PubChem CID 169058625) has the molecular formula C29H26ClFN8O3 and a molecular weight of 589.03 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]-4-methoxyphenyl]cyclopropanecarboxamide.

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]-4-methoxyphenyl]cyclopropanecarboxamide
PubChem CID169058625
Molecular FormulaC29H26ClFN8O3
Molecular Weight589.03 g/mol
Exact Mass588.18
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]-4-methoxyphenyl]cyclopropanecarboxamide
SMILESCOc1ccc(NC(=O)C2CC2)c(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1
InChIInChI=1S/C29H26ClFN8O3/c1-42-18-5-7-21(35-29(41)15-2-3-15)19(12-18)22-13-32-28(34-22)24-8-4-17-10-16(11-25(40)39(17)24)26-23(38-14-33-36-37-38)9-6-20(30)27(26)31/h5-7,9,11-15,17,24H,2-4,8,10H2,1H3,(H,32,34)(H,35,41)/t17-,24+/m1/s1
InChIKeyOSHSNAXTHDVEBV-OSPHWJPCSA-N
XLogP4.72
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.03
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-4-methoxyphenyl]cyclopropanecarboxamide 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]-4-methoxyphenyl]cyclopropanecarboxamide?
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]-4-methoxyphenyl]cyclopropanecarboxamide (CID 169058625) 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]-4-methoxyphenyl]cyclopropanecarboxamide.
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]-4-methoxyphenyl]cyclopropanecarboxamide?
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]-4-methoxyphenyl]cyclopropanecarboxamide is COc1ccc(NC(=O)C2CC2)c(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1.
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]-4-methoxyphenyl]cyclopropanecarboxamide?
The InChIKey is OSHSNAXTHDVEBV-OSPHWJPCSA-N. The full InChI is InChI=1S/C29H26ClFN8O3/c1-42-18-5-7-21(35-29(41)15-2-3-15)19(12-18)22-13-32-28(34-22)24-8-4-17-10-16(11-25(40)39(17)24)26-23(38-14-33-36-37-38)9-6-20(30)27(26)31/h5-7,9,11-15,17,24H,2-4,8,10H2,1H3,(H,32,34)(H,35,41)/t17-,24+/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]-4-methoxyphenyl]cyclopropanecarboxamide?
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]-4-methoxyphenyl]cyclopropanecarboxamide has a molecular weight of 589.03 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-methoxyphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 169058625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).