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]-6-(trifluoromethyl)-3-pyridinyl]acetamide

C26H20ClF4N9O2 — CID 162684474

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]-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cnc(C(F)(F)F)cc1-c1cnc([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C26H20ClF4N9O2/c1-12(41)35-17-9-32-21(26(29,30)31)8-15(17)18-10-33-25(36-18)20-4-2-14-6-13(7-22(42)40(14)20)23-19(39-11-34-37-38-39)5-3-16(27)24(23)28/h3,5,7-11,14,20H,2,4,6H2,1H3,(H,33,36)(H,35,41)/t14-,20+/m1/s1
InChIKeyZBTNTYAHBLDWER-VLIAUNLRSA-N
MW601.95 g/mol
LogP4.74
Rot. Bonds5

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]-6-(trifluoromethyl)-3-pyridinyl]acetamide

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]-6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 162684474) has the molecular formula C26H20ClF4N9O2 and a molecular weight of 601.95 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]-6-(trifluoromethyl)-3-pyridinyl]acetamide.

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]-6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID162684474
Molecular FormulaC26H20ClF4N9O2
Molecular Weight601.95 g/mol
Exact Mass601.14
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]-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cnc(C(F)(F)F)cc1-c1cnc([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C26H20ClF4N9O2/c1-12(41)35-17-9-32-21(26(29,30)31)8-15(17)18-10-33-25(36-18)20-4-2-14-6-13(7-22(42)40(14)20)23-19(39-11-34-37-38-39)5-3-16(27)24(23)28/h3,5,7-11,14,20H,2,4,6H2,1H3,(H,33,36)(H,35,41)/t14-,20+/m1/s1
InChIKeyZBTNTYAHBLDWER-VLIAUNLRSA-N
XLogP4.74
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.95
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-6-(trifluoromethyl)-3-pyridinyl]acetamide 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]-6-(trifluoromethyl)-3-pyridinyl]acetamide?
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]-6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 162684474) 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]-6-(trifluoromethyl)-3-pyridinyl]acetamide.
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]-6-(trifluoromethyl)-3-pyridinyl]acetamide?
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]-6-(trifluoromethyl)-3-pyridinyl]acetamide is CC(=O)Nc1cnc(C(F)(F)F)cc1-c1cnc([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1.
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]-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is ZBTNTYAHBLDWER-VLIAUNLRSA-N. The full InChI is InChI=1S/C26H20ClF4N9O2/c1-12(41)35-17-9-32-21(26(29,30)31)8-15(17)18-10-33-25(36-18)20-4-2-14-6-13(7-22(42)40(14)20)23-19(39-11-34-37-38-39)5-3-16(27)24(23)28/h3,5,7-11,14,20H,2,4,6H2,1H3,(H,33,36)(H,35,41)/t14-,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]-6-(trifluoromethyl)-3-pyridinyl]acetamide?
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]-6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 601.95 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 162684474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).