2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide

C21H22ClF2N5O3 — CID 156745677

IUPAC2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)c2cnc(CNc3cc(C4CC4(F)F)c(Cl)cc3O)n2C)C1
InChIInChI=1S/C21H22ClF2N5O3/c1-3-19(31)29-9-11(10-29)27-20(32)16-7-26-18(28(16)2)8-25-15-4-12(13-6-21(13,23)24)14(22)5-17(15)30/h3-5,7,11,13,25,30H,1,6,8-10H2,2H3,(H,27,32)
InChIKeyLWSWLKUOUQNZNW-UHFFFAOYSA-N
MW465.89 g/mol
LogP2.64
Rot. Bonds7

About 2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide

2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide (PubChem CID 156745677) has the molecular formula C21H22ClF2N5O3 and a molecular weight of 465.89 g/mol. Its IUPAC name is 2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
PubChem CID156745677
Molecular FormulaC21H22ClF2N5O3
Molecular Weight465.89 g/mol
Exact Mass465.14
IUPAC Name2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)c2cnc(CNc3cc(C4CC4(F)F)c(Cl)cc3O)n2C)C1
InChIInChI=1S/C21H22ClF2N5O3/c1-3-19(31)29-9-11(10-29)27-20(32)16-7-26-18(28(16)2)8-25-15-4-12(13-6-21(13,23)24)14(22)5-17(15)30/h3-5,7,11,13,25,30H,1,6,8-10H2,2H3,(H,27,32)
InChIKeyLWSWLKUOUQNZNW-UHFFFAOYSA-N
XLogP2.64
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide?
The IUPAC name of 2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide (CID 156745677) is 2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide.
What is the SMILES notation for 2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide?
The canonical SMILES for 2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide is C=CC(=O)N1CC(NC(=O)c2cnc(CNc3cc(C4CC4(F)F)c(Cl)cc3O)n2C)C1.
What is the InChIKey of 2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide?
The InChIKey is LWSWLKUOUQNZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5O3/c1-3-19(31)29-9-11(10-29)27-20(32)16-7-26-18(28(16)2)8-25-15-4-12(13-6-21(13,23)24)14(22)5-17(15)30/h3-5,7,11,13,25,30H,1,6,8-10H2,2H3,(H,27,32).
What are the key properties of 2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide?
2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide has a molecular weight of 465.89 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-5-(2,2-difluorocyclopropyl)-2-hydroxyanilino]methyl]-3-methyl-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide is sourced from PubChem (CID 156745677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).