N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide

C26H24ClFN10O2 — CID 162684594

IUPACN-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide
SMILESCn1ncc(NC(=O)C2CC2)c1-c1cnc([C@@H]2CC[C@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C26H24ClFN10O2/c1-36-24(18(11-31-36)33-26(40)13-2-3-13)17-10-29-25(32-17)20-6-4-15-8-14(9-21(39)38(15)20)22-19(37-12-30-34-35-37)7-5-16(27)23(22)28/h5,7,9-13,15,20H,2-4,6,8H2,1H3,(H,29,32)(H,33,40)/t15-,20-/m0/s1
InChIKeySJLAOHNQZJMTMQ-YWZLYKJASA-N
MW563.00 g/mol
LogP3.45
Rot. Bonds6

About N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide

N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide (PubChem CID 162684594) has the molecular formula C26H24ClFN10O2 and a molecular weight of 563.00 g/mol. Its IUPAC name is N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide
PubChem CID162684594
Molecular FormulaC26H24ClFN10O2
Molecular Weight563.00 g/mol
Exact Mass562.18
IUPAC NameN-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide
SMILESCn1ncc(NC(=O)C2CC2)c1-c1cnc([C@@H]2CC[C@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C26H24ClFN10O2/c1-36-24(18(11-31-36)33-26(40)13-2-3-13)17-10-29-25(32-17)20-6-4-15-8-14(9-21(39)38(15)20)22-19(37-12-30-34-35-37)7-5-16(27)23(22)28/h5,7,9-13,15,20H,2-4,6,8H2,1H3,(H,29,32)(H,33,40)/t15-,20-/m0/s1
InChIKeySJLAOHNQZJMTMQ-YWZLYKJASA-N
XLogP3.45
TPSA139.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.00
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide (CID 162684594) is N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide is Cn1ncc(NC(=O)C2CC2)c1-c1cnc([C@@H]2CC[C@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1.
What is the InChIKey of N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide?
The InChIKey is SJLAOHNQZJMTMQ-YWZLYKJASA-N. The full InChI is InChI=1S/C26H24ClFN10O2/c1-36-24(18(11-31-36)33-26(40)13-2-3-13)17-10-29-25(32-17)20-6-4-15-8-14(9-21(39)38(15)20)22-19(37-12-30-34-35-37)7-5-16(27)23(22)28/h5,7,9-13,15,20H,2-4,6,8H2,1H3,(H,29,32)(H,33,40)/t15-,20-/m0/s1.
What are the key properties of N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide?
N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide has a molecular weight of 563.00 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(3S,8aS)-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]-1-methylpyrazol-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 162684594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).