3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde

C26H25F2N5O3 — CID 174338044

IUPAC3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde
SMILESCCC(NC)c1nc2ccc(C#Cc3cnn(CCO)c3)cc2n1-c1c(C=O)cccc1OC(F)F
InChIInChI=1S/C26H25F2N5O3/c1-3-20(29-2)25-31-21-10-9-17(7-8-18-14-30-32(15-18)11-12-34)13-22(21)33(25)24-19(16-35)5-4-6-23(24)36-26(27)28/h4-6,9-10,13-16,20,26,29,34H,3,11-12H2,1-2H3
InChIKeyIZRCLYDNBYIMSL-UHFFFAOYSA-N
MW493.51 g/mol
LogP3.70
Rot. Bonds9

About 3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde

3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde (PubChem CID 174338044) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde
PubChem CID174338044
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC Name3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde
SMILESCCC(NC)c1nc2ccc(C#Cc3cnn(CCO)c3)cc2n1-c1c(C=O)cccc1OC(F)F
InChIInChI=1S/C26H25F2N5O3/c1-3-20(29-2)25-31-21-10-9-17(7-8-18-14-30-32(15-18)11-12-34)13-22(21)33(25)24-19(16-35)5-4-6-23(24)36-26(27)28/h4-6,9-10,13-16,20,26,29,34H,3,11-12H2,1-2H3
InChIKeyIZRCLYDNBYIMSL-UHFFFAOYSA-N
XLogP3.70
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde
CID 171806128
2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805774
3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
CID 174338002
tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate
CID 171805734
2-[6-[2-(3-aminocyclobutyl)ethynyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805800
(1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11(20),14(19),15,17-octaen-13-one
CID 171805966
(1R)-18-(difluoromethoxy)-5-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,11,14(19),15,17-octaen-13-one
CID 171805642
3-chloro-2-[6-methoxy-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde
CID 177367154
2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171643407
3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde
CID 174338774
2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 175632293
methyl 6-[3-(difluoromethoxy)-10-ethyl-9-methyl-8-oxo-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-16-yl]hex-5-ynoate
CID 171806271

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde?
The IUPAC name of 3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde (CID 174338044) is 3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde.
What is the SMILES notation for 3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde?
The canonical SMILES for 3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde is CCC(NC)c1nc2ccc(C#Cc3cnn(CCO)c3)cc2n1-c1c(C=O)cccc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde?
The InChIKey is IZRCLYDNBYIMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c1-3-20(29-2)25-31-21-10-9-17(7-8-18-14-30-32(15-18)11-12-34)13-22(21)33(25)24-19(16-35)5-4-6-23(24)36-26(27)28/h4-6,9-10,13-16,20,26,29,34H,3,11-12H2,1-2H3.
What are the key properties of 3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde?
3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde has a molecular weight of 493.51 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde is sourced from PubChem (CID 174338044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).