N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide

C27H23ClFN9O2 — CID 162684262

IUPACN-[3-[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]-4-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccncc1-c1cnc([C@@H]2CC[C@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CC1
InChIInChI=1S/C27H23ClFN9O2/c28-18-4-6-21(37-13-32-35-36-37)24(25(18)29)15-9-16-3-5-22(38(16)23(39)10-15)26-31-12-20(33-26)17-11-30-8-7-19(17)34-27(40)14-1-2-14/h4,6-8,10-14,16,22H,1-3,5,9H2,(H,31,33)(H,30,34,40)/t16-,22-/m0/s1
InChIKeyKKGIWARLOKTKIL-AOMKIAJQSA-N
MW559.99 g/mol
LogP4.11
Rot. Bonds6

About N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide

N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide (PubChem CID 162684262) has the molecular formula C27H23ClFN9O2 and a molecular weight of 559.99 g/mol. Its IUPAC name is N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[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]-4-pyridinyl]cyclopropanecarboxamide
PubChem CID162684262
Molecular FormulaC27H23ClFN9O2
Molecular Weight559.99 g/mol
Exact Mass559.16
IUPAC NameN-[3-[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]-4-pyridinyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccncc1-c1cnc([C@@H]2CC[C@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CC1
InChIInChI=1S/C27H23ClFN9O2/c28-18-4-6-21(37-13-32-35-36-37)24(25(18)29)15-9-16-3-5-22(38(16)23(39)10-15)26-31-12-20(33-26)17-11-30-8-7-19(17)34-27(40)14-1-2-14/h4,6-8,10-14,16,22H,1-3,5,9H2,(H,31,33)(H,30,34,40)/t16-,22-/m0/s1
InChIKeyKKGIWARLOKTKIL-AOMKIAJQSA-N
XLogP4.11
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.99
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide (CID 162684262) is N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide is O=C(Nc1ccncc1-c1cnc([C@@H]2CC[C@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1)C1CC1.
What is the InChIKey of N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide?
The InChIKey is KKGIWARLOKTKIL-AOMKIAJQSA-N. The full InChI is InChI=1S/C27H23ClFN9O2/c28-18-4-6-21(37-13-32-35-36-37)24(25(18)29)15-9-16-3-5-22(38(16)23(39)10-15)26-31-12-20(33-26)17-11-30-8-7-19(17)34-27(40)14-1-2-14/h4,6-8,10-14,16,22H,1-3,5,9H2,(H,31,33)(H,30,34,40)/t16-,22-/m0/s1.
What are the key properties of N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide?
N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide has a molecular weight of 559.99 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[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]-4-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 162684262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).