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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide

C28H21ClF2N10O3 — CID 169058626

IUPACN-[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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2nccc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c2F)on1
InChIInChI=1S/C28H21ClF2N10O3/c1-13-8-21(44-37-13)28(43)36-27-24(30)16(6-7-32-27)18-11-33-26(35-18)20-4-2-15-9-14(10-22(42)41(15)20)23-19(40-12-34-38-39-40)5-3-17(29)25(23)31/h3,5-8,10-12,15,20H,2,4,9H2,1H3,(H,33,35)(H,32,36,43)/t15-,20+/m1/s1
InChIKeyHZIABZGYWLDYBC-QRWLVFNGSA-N
MW618.99 g/mol
LogP4.45
Rot. Bonds6

About 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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide

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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 169058626) has the molecular formula C28H21ClF2N10O3 and a molecular weight of 618.99 g/mol. Its IUPAC name is 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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID169058626
Molecular FormulaC28H21ClF2N10O3
Molecular Weight618.99 g/mol
Exact Mass618.15
IUPAC NameN-[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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2nccc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c2F)on1
InChIInChI=1S/C28H21ClF2N10O3/c1-13-8-21(44-37-13)28(43)36-27-24(30)16(6-7-32-27)18-11-33-26(35-18)20-4-2-15-9-14(10-22(42)41(15)20)23-19(40-12-34-38-39-40)5-3-17(29)25(23)31/h3,5-8,10-12,15,20H,2,4,9H2,1H3,(H,33,35)(H,32,36,43)/t15-,20+/m1/s1
InChIKeyHZIABZGYWLDYBC-QRWLVFNGSA-N
XLogP4.45
TPSA160.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.99
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of 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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide (CID 169058626) is 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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for 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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)Nc2nccc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c2F)on1.
What is the InChIKey of 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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is HZIABZGYWLDYBC-QRWLVFNGSA-N. The full InChI is InChI=1S/C28H21ClF2N10O3/c1-13-8-21(44-37-13)28(43)36-27-24(30)16(6-7-32-27)18-11-33-26(35-18)20-4-2-15-9-14(10-22(42)41(15)20)23-19(40-12-34-38-39-40)5-3-17(29)25(23)31/h3,5-8,10-12,15,20H,2,4,9H2,1H3,(H,33,35)(H,32,36,43)/t15-,20+/m1/s1.
What are the key properties of 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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide?
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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 618.99 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 169058626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).