methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate

C25H19ClF3N9O3 — CID 162684336

IUPACmethyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1nccc(-c2nc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2F)c1F
InChIInChI=1S/C25H19ClF3N9O3/c1-41-25(40)34-24-19(27)13(6-7-30-24)21-22(29)33-23(32-21)16-4-2-12-8-11(9-17(39)38(12)16)18-15(37-10-31-35-36-37)5-3-14(26)20(18)28/h3,5-7,9-10,12,16H,2,4,8H2,1H3,(H,32,33)(H,30,34,40)/t12-,16+/m1/s1
InChIKeyZOUOCGOVVSXVOD-WBMJQRKESA-N
MW585.93 g/mol
LogP4.22
Rot. Bonds5

About methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate

methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate (PubChem CID 162684336) has the molecular formula C25H19ClF3N9O3 and a molecular weight of 585.93 g/mol. Its IUPAC name is methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate
PubChem CID162684336
Molecular FormulaC25H19ClF3N9O3
Molecular Weight585.93 g/mol
Exact Mass585.13
IUPAC Namemethyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1nccc(-c2nc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2F)c1F
InChIInChI=1S/C25H19ClF3N9O3/c1-41-25(40)34-24-19(27)13(6-7-30-24)21-22(29)33-23(32-21)16-4-2-12-8-11(9-17(39)38(12)16)18-15(37-10-31-35-36-37)5-3-14(26)20(18)28/h3,5-7,9-10,12,16H,2,4,8H2,1H3,(H,32,33)(H,30,34,40)/t12-,16+/m1/s1
InChIKeyZOUOCGOVVSXVOD-WBMJQRKESA-N
XLogP4.22
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.93
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate (CID 162684336) is methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate is COC(=O)Nc1nccc(-c2nc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2F)c1F.
What is the InChIKey of methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate?
The InChIKey is ZOUOCGOVVSXVOD-WBMJQRKESA-N. The full InChI is InChI=1S/C25H19ClF3N9O3/c1-41-25(40)34-24-19(27)13(6-7-30-24)21-22(29)33-23(32-21)16-4-2-12-8-11(9-17(39)38(12)16)18-15(37-10-31-35-36-37)5-3-14(26)20(18)28/h3,5-7,9-10,12,16H,2,4,8H2,1H3,(H,32,33)(H,30,34,40)/t12-,16+/m1/s1.
What are the key properties of methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate?
methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate has a molecular weight of 585.93 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[(3S,8aR)-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]-3-fluoro-2-pyridinyl]carbamate is sourced from PubChem (CID 162684336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).