N-[2-[2-[(3S)-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]cyclopentanecarboxamide

C30H28ClFN8O2 — CID 162684500

IUPACN-[2-[2-[(3S)-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]cyclopentanecarboxamide
SMILESO=C(Nc1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CCCC1
InChIInChI=1S/C30H28ClFN8O2/c31-21-10-12-24(39-16-34-37-38-39)27(28(21)32)18-13-19-9-11-25(40(19)26(41)14-18)29-33-15-23(35-29)20-7-3-4-8-22(20)36-30(42)17-5-1-2-6-17/h3-4,7-8,10,12,14-17,19,25H,1-2,5-6,9,11,13H2,(H,33,35)(H,36,42)/t19?,25-/m0/s1
InChIKeyAEXWSPSOCUVQFS-BIAFCPFJSA-N
MW587.06 g/mol
LogP5.49
Rot. Bonds6

About N-[2-[2-[(3S)-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]cyclopentanecarboxamide

N-[2-[2-[(3S)-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]cyclopentanecarboxamide (PubChem CID 162684500) has the molecular formula C30H28ClFN8O2 and a molecular weight of 587.06 g/mol. Its IUPAC name is N-[2-[2-[(3S)-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]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-[(3S)-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]cyclopentanecarboxamide
PubChem CID162684500
Molecular FormulaC30H28ClFN8O2
Molecular Weight587.06 g/mol
Exact Mass586.20
IUPAC NameN-[2-[2-[(3S)-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]cyclopentanecarboxamide
SMILESO=C(Nc1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CCCC1
InChIInChI=1S/C30H28ClFN8O2/c31-21-10-12-24(39-16-34-37-38-39)27(28(21)32)18-13-19-9-11-25(40(19)26(41)14-18)29-33-15-23(35-29)20-7-3-4-8-22(20)36-30(42)17-5-1-2-6-17/h3-4,7-8,10,12,14-17,19,25H,1-2,5-6,9,11,13H2,(H,33,35)(H,36,42)/t19?,25-/m0/s1
InChIKeyAEXWSPSOCUVQFS-BIAFCPFJSA-N
XLogP5.49
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.06
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[2-[(3S)-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]cyclopentanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3S)-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]cyclopentanecarboxamide?
The IUPAC name of N-[2-[2-[(3S)-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]cyclopentanecarboxamide (CID 162684500) is N-[2-[2-[(3S)-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]cyclopentanecarboxamide.
What is the SMILES notation for N-[2-[2-[(3S)-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]cyclopentanecarboxamide?
The canonical SMILES for N-[2-[2-[(3S)-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]cyclopentanecarboxamide is O=C(Nc1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CCCC1.
What is the InChIKey of N-[2-[2-[(3S)-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]cyclopentanecarboxamide?
The InChIKey is AEXWSPSOCUVQFS-BIAFCPFJSA-N. The full InChI is InChI=1S/C30H28ClFN8O2/c31-21-10-12-24(39-16-34-37-38-39)27(28(21)32)18-13-19-9-11-25(40(19)26(41)14-18)29-33-15-23(35-29)20-7-3-4-8-22(20)36-30(42)17-5-1-2-6-17/h3-4,7-8,10,12,14-17,19,25H,1-2,5-6,9,11,13H2,(H,33,35)(H,36,42)/t19?,25-/m0/s1.
What are the key properties of N-[2-[2-[(3S)-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]cyclopentanecarboxamide?
N-[2-[2-[(3S)-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]cyclopentanecarboxamide has a molecular weight of 587.06 g/mol, XLogP of 5.49, 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)-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]cyclopentanecarboxamide is sourced from PubChem (CID 162684500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).