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]thiophen-3-yl]cyclopropanecarboxamide

C26H22ClFN8O2S — CID 162684065

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]thiophen-3-yl]cyclopropanecarboxamide
SMILESO=C(Nc1ccsc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CC1
InChIInChI=1S/C26H22ClFN8O2S/c27-16-4-6-19(35-12-30-33-34-35)22(23(16)28)14-9-15-3-5-20(36(15)21(37)10-14)25-29-11-18(31-25)24-17(7-8-39-24)32-26(38)13-1-2-13/h4,6-8,10-13,15,20H,1-3,5,9H2,(H,29,31)(H,32,38)/t15?,20-/m0/s1
InChIKeyYZYSWFHAZRVXDH-MBABXSBOSA-N
MW565.03 g/mol
LogP4.77
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]thiophen-3-yl]cyclopropanecarboxamide

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]thiophen-3-yl]cyclopropanecarboxamide (PubChem CID 162684065) has the molecular formula C26H22ClFN8O2S and a molecular weight of 565.03 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]thiophen-3-yl]cyclopropanecarboxamide.

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]thiophen-3-yl]cyclopropanecarboxamide
PubChem CID162684065
Molecular FormulaC26H22ClFN8O2S
Molecular Weight565.03 g/mol
Exact Mass564.13
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]thiophen-3-yl]cyclopropanecarboxamide
SMILESO=C(Nc1ccsc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CC1
InChIInChI=1S/C26H22ClFN8O2S/c27-16-4-6-19(35-12-30-33-34-35)22(23(16)28)14-9-15-3-5-20(36(15)21(37)10-14)25-29-11-18(31-25)24-17(7-8-39-24)32-26(38)13-1-2-13/h4,6-8,10-13,15,20H,1-3,5,9H2,(H,29,31)(H,32,38)/t15?,20-/m0/s1
InChIKeyYZYSWFHAZRVXDH-MBABXSBOSA-N
XLogP4.77
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.03
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]thiophen-3-yl]cyclopropanecarboxamide 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]thiophen-3-yl]cyclopropanecarboxamide?
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]thiophen-3-yl]cyclopropanecarboxamide (CID 162684065) 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]thiophen-3-yl]cyclopropanecarboxamide.
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]thiophen-3-yl]cyclopropanecarboxamide?
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]thiophen-3-yl]cyclopropanecarboxamide is O=C(Nc1ccsc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CC1.
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]thiophen-3-yl]cyclopropanecarboxamide?
The InChIKey is YZYSWFHAZRVXDH-MBABXSBOSA-N. The full InChI is InChI=1S/C26H22ClFN8O2S/c27-16-4-6-19(35-12-30-33-34-35)22(23(16)28)14-9-15-3-5-20(36(15)21(37)10-14)25-29-11-18(31-25)24-17(7-8-39-24)32-26(38)13-1-2-13/h4,6-8,10-13,15,20H,1-3,5,9H2,(H,29,31)(H,32,38)/t15?,20-/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]thiophen-3-yl]cyclopropanecarboxamide?
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]thiophen-3-yl]cyclopropanecarboxamide has a molecular weight of 565.03 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]thiophen-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 162684065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).