N-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide

C26H24ClFN10O2 — CID 169058509

IUPACN-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide
SMILESCn1cc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(NC(=O)C2CC2)n1
InChIInChI=1S/C26H24ClFN10O2/c1-36-11-16(24(33-36)32-26(40)13-2-3-13)18-10-29-25(31-18)20-6-4-15-8-14(9-21(39)38(15)20)22-19(37-12-30-34-35-37)7-5-17(27)23(22)28/h5,7,9-13,15,20H,2-4,6,8H2,1H3,(H,29,31)(H,32,33,40)/t15?,20-/m0/s1
InChIKeyWDNZCVAWPKFSRF-MBABXSBOSA-N
MW563.00 g/mol
LogP3.45
Rot. Bonds6

About N-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide

N-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide (PubChem CID 169058509) has the molecular formula C26H24ClFN10O2 and a molecular weight of 563.00 g/mol. Its IUPAC name is N-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide
PubChem CID169058509
Molecular FormulaC26H24ClFN10O2
Molecular Weight563.00 g/mol
Exact Mass562.18
IUPAC NameN-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide
SMILESCn1cc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(NC(=O)C2CC2)n1
InChIInChI=1S/C26H24ClFN10O2/c1-36-11-16(24(33-36)32-26(40)13-2-3-13)18-10-29-25(31-18)20-6-4-15-8-14(9-21(39)38(15)20)22-19(37-12-30-34-35-37)7-5-17(27)23(22)28/h5,7,9-13,15,20H,2-4,6,8H2,1H3,(H,29,31)(H,32,33,40)/t15?,20-/m0/s1
InChIKeyWDNZCVAWPKFSRF-MBABXSBOSA-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-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide (CID 169058509) is N-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide is Cn1cc(-c2cnc([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(NC(=O)C2CC2)n1.
What is the InChIKey of N-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide?
The InChIKey is WDNZCVAWPKFSRF-MBABXSBOSA-N. The full InChI is InChI=1S/C26H24ClFN10O2/c1-36-11-16(24(33-36)32-26(40)13-2-3-13)18-10-29-25(31-18)20-6-4-15-8-14(9-21(39)38(15)20)22-19(37-12-30-34-35-37)7-5-17(27)23(22)28/h5,7,9-13,15,20H,2-4,6,8H2,1H3,(H,29,31)(H,32,33,40)/t15?,20-/m0/s1.
What are the key properties of N-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide?
N-[4-[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]-1-methylpyrazol-3-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-[4-[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]-1-methylpyrazol-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 169058509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).