3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde

C26H30F2N4O2 — CID 171806128

IUPAC3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde
SMILESCC[C@H](c1nc2ccc(C#CCNC(C)C)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C
InChIInChI=1S/C26H30F2N4O2/c1-6-21(31(4)5)25-30-20-13-12-18(9-8-14-29-17(2)3)15-22(20)32(25)24-19(16-33)10-7-11-23(24)34-26(27)28/h7,10-13,15-17,21,26,29H,6,14H2,1-5H3/t21-/m1/s1
InChIKeyZGSPMEWQHNDROQ-OAQYLSRUSA-N
MW468.55 g/mol
LogP4.80
Rot. Bonds9

About 3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde

3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde (PubChem CID 171806128) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde
PubChem CID171806128
Molecular FormulaC26H30F2N4O2
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde
SMILESCC[C@H](c1nc2ccc(C#CCNC(C)C)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C
InChIInChI=1S/C26H30F2N4O2/c1-6-21(31(4)5)25-30-20-13-12-18(9-8-14-29-17(2)3)15-22(20)32(25)24-19(16-33)10-7-11-23(24)34-26(27)28/h7,10-13,15-17,21,26,29H,6,14H2,1-5H3/t21-/m1/s1
InChIKeyZGSPMEWQHNDROQ-OAQYLSRUSA-N
XLogP4.80
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805774
2-[6-[2-(3-aminocyclobutyl)ethynyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805800
tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate
CID 171805734
2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171643407
2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 175632293
3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde
CID 174338044
CID 171643831
CID 171643831
3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde
CID 174338774
tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate
CID 171839716
2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde
CID 177154686
3-(difluoromethoxy)-2-[3-(dimethylamino)-7-[4-(methylamino)but-1-ynyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzaldehyde
CID 171806214
2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde
CID 177154609

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde?
The IUPAC name of 3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde (CID 171806128) is 3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde.
What is the SMILES notation for 3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde?
The canonical SMILES for 3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde is CC[C@H](c1nc2ccc(C#CCNC(C)C)cc2n1-c1c(C=O)cccc1OC(F)F)N(C)C.
What is the InChIKey of 3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde?
The InChIKey is ZGSPMEWQHNDROQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c1-6-21(31(4)5)25-30-20-13-12-18(9-8-14-29-17(2)3)15-22(20)32(25)24-19(16-33)10-7-11-23(24)34-26(27)28/h7,10-13,15-17,21,26,29H,6,14H2,1-5H3/t21-/m1/s1.
What are the key properties of 3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde?
3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde has a molecular weight of 468.55 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde is sourced from PubChem (CID 171806128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).