2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

C21H22N4O4 — CID 139928814

IUPAC2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESN#CC(=Cc1c(OC2CCCC2)nc2c(NC(=O)CC3CC3)cccn12)C(=O)O
InChIInChI=1S/C21H22N4O4/c22-12-14(21(27)28)11-17-20(29-15-4-1-2-5-15)24-19-16(6-3-9-25(17)19)23-18(26)10-13-7-8-13/h3,6,9,11,13,15H,1-2,4-5,7-8,10H2,(H,23,26)(H,27,28)
InChIKeyBOOGMASODJWEPK-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.39
Rot. Bonds7

About 2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid

2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (PubChem CID 139928814) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
PubChem CID139928814
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
SMILESN#CC(=Cc1c(OC2CCCC2)nc2c(NC(=O)CC3CC3)cccn12)C(=O)O
InChIInChI=1S/C21H22N4O4/c22-12-14(21(27)28)11-17-20(29-15-4-1-2-5-15)24-19-16(6-3-9-25(17)19)23-18(26)10-13-7-8-13/h3,6,9,11,13,15H,1-2,4-5,7-8,10H2,(H,23,26)(H,27,28)
InChIKeyBOOGMASODJWEPK-UHFFFAOYSA-N
XLogP3.39
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(8-cyclohexyloxy-2-cyclopentyloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 139928770
2-cyano-3-[8-(cycloheptylmethoxy)-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 139928818
2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoic acid
CID 54476815
2-cyclohexyl-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide
CID 53014832
2-cyano-N-[2-[(2-cyclopentylacetyl)amino]phenyl]acetamide
CID 108923007
6-[3-(2-carboxy-2-cyanoethenyl)-2-octoxyimidazo[1,2-a]pyridin-8-yl]oxyhexanoic acid
CID 139928782
ethyl 2-cyano-3-(2-ethenoxy-8-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 67796632
benzyl 2-cyano-3-(8-methyl-2-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 54371040
2-[(2-cycloheptylacetyl)amino]benzoic acid
CID 114457097
2-cyclobutyl-N-(2-iodophenyl)acetamide
CID 103706273
N-(2-bromophenyl)-2-cyclopentylacetamide
CID 24707693
2-cyclohexyl-N-(2-phenylphenyl)acetamide
CID 1317156

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid (CID 139928814) is 2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is N#CC(=Cc1c(OC2CCCC2)nc2c(NC(=O)CC3CC3)cccn12)C(=O)O.
What is the InChIKey of 2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
The InChIKey is BOOGMASODJWEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c22-12-14(21(27)28)11-17-20(29-15-4-1-2-5-15)24-19-16(6-3-9-25(17)19)23-18(26)10-13-7-8-13/h3,6,9,11,13,15H,1-2,4-5,7-8,10H2,(H,23,26)(H,27,28).
What are the key properties of 2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid?
2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid has a molecular weight of 394.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-cyclopentyloxy-8-[(2-cyclopropylacetyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 139928814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).