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]phenyl]cyclopropanecarboxamide

C28H24ClFN8O2 — CID 162684549

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]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccccc1-c1cnc([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CC1
InChIInChI=1S/C28H24ClFN8O2/c29-19-8-10-22(37-14-32-35-36-37)25(26(19)30)16-11-17-7-9-23(38(17)24(39)12-16)27-31-13-21(33-27)18-3-1-2-4-20(18)34-28(40)15-5-6-15/h1-4,8,10,12-15,17,23H,5-7,9,11H2,(H,31,33)(H,34,40)/t17-,23+/m1/s1
InChIKeyHKBZVXMQYIGMEV-HXOBKFHXSA-N
MW559.01 g/mol
LogP4.71
Rot. Bonds6

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]phenyl]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]phenyl]cyclopropanecarboxamide (PubChem CID 162684549) has the molecular formula C28H24ClFN8O2 and a molecular weight of 559.01 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]phenyl]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]phenyl]cyclopropanecarboxamide
PubChem CID162684549
Molecular FormulaC28H24ClFN8O2
Molecular Weight559.01 g/mol
Exact Mass558.17
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]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccccc1-c1cnc([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CC1
InChIInChI=1S/C28H24ClFN8O2/c29-19-8-10-22(37-14-32-35-36-37)25(26(19)30)16-11-17-7-9-23(38(17)24(39)12-16)27-31-13-21(33-27)18-3-1-2-4-20(18)34-28(40)15-5-6-15/h1-4,8,10,12-15,17,23H,5-7,9,11H2,(H,31,33)(H,34,40)/t17-,23+/m1/s1
InChIKeyHKBZVXMQYIGMEV-HXOBKFHXSA-N
XLogP4.71
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.01
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]phenyl]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]phenyl]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]phenyl]cyclopropanecarboxamide (CID 162684549) 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]phenyl]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]phenyl]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]phenyl]cyclopropanecarboxamide is O=C(Nc1ccccc1-c1cnc([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CC1.
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]phenyl]cyclopropanecarboxamide?
The InChIKey is HKBZVXMQYIGMEV-HXOBKFHXSA-N. The full InChI is InChI=1S/C28H24ClFN8O2/c29-19-8-10-22(37-14-32-35-36-37)25(26(19)30)16-11-17-7-9-23(38(17)24(39)12-16)27-31-13-21(33-27)18-3-1-2-4-20(18)34-28(40)15-5-6-15/h1-4,8,10,12-15,17,23H,5-7,9,11H2,(H,31,33)(H,34,40)/t17-,23+/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]phenyl]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]phenyl]cyclopropanecarboxamide has a molecular weight of 559.01 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 162684549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).