1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole

C23H22F2N4O2 — CID 158819881

IUPAC1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole
SMILESFC1(F)CC1Cn1cnc2cc(C3=NCc4ccnc(OC5CCOCC5)c43)ccc21
InChIInChI=1S/C23H22F2N4O2/c24-23(25)10-16(23)12-29-13-28-18-9-14(1-2-19(18)29)21-20-15(11-27-21)3-6-26-22(20)31-17-4-7-30-8-5-17/h1-3,6,9,13,16-17H,4-5,7-8,10-12H2
InChIKeyIVSQOZSIHUNHAE-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.00
Rot. Bonds5

About 1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole

1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole (PubChem CID 158819881) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole.

Molecular Properties

Compound Name1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole
PubChem CID158819881
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole
SMILESFC1(F)CC1Cn1cnc2cc(C3=NCc4ccnc(OC5CCOCC5)c43)ccc21
InChIInChI=1S/C23H22F2N4O2/c24-23(25)10-16(23)12-29-13-28-18-9-14(1-2-19(18)29)21-20-15(11-27-21)3-6-26-22(20)31-17-4-7-30-8-5-17/h1-3,6,9,13,16-17H,4-5,7-8,10-12H2
InChIKeyIVSQOZSIHUNHAE-UHFFFAOYSA-N
XLogP4.00
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(oxan-4-yloxy)-3-[1-(oxolan-3-yl)benzimidazol-5-yl]-1H-pyrrolo[3,4-c]pyridine
CID 153021155
3-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridine
CID 148567372
4-(oxan-4-yloxy)-3-(2-pyrrolidin-1-yl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridine
CID 158186722
3-(3H-benzimidazol-5-yl)-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;1-methyl-4-(oxan-4-yloxy)-3-(1-propan-2-ylbenzimidazol-5-yl)pyrazolo[4,3-c]pyridine;1-methyl-4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)pyrazolo[4,3-c]pyridine;4-(oxan-4-yloxy)-3-(1-propan-2-ylbenzimidazol-5-yl)-1H-pyrrolo[3,4-c]pyridine;4-(oxan-4-yloxy)-3-(3-propan-2-ylbenzimidazol-5-yl)-1H-pyrrolo[3,4-c]pyridine
CID 159998471
N-cyclopropyl-3-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzamide
CID 157369021
4-[4-(4-ethoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]morpholine
CID 66826994
3-iodo-1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridine;[4-[1-methyl-4-(oxan-4-yloxy)pyrazolo[4,3-c]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone;morpholin-4-yl-[4-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]phenyl]methanone
CID 159080527
4-methoxy-3-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrrolo[3,4-c]pyridine
CID 148817328
morpholin-4-yl-[4-(4-propan-2-yloxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]methanone
CID 147405639
4-methoxy-3-[1-(oxetan-3-yl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridine
CID 159386061
1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole
CID 175727251
5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole
CID 147891410

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole?
The IUPAC name of 1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole (CID 158819881) is 1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole.
What is the SMILES notation for 1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole?
The canonical SMILES for 1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole is FC1(F)CC1Cn1cnc2cc(C3=NCc4ccnc(OC5CCOCC5)c43)ccc21.
What is the InChIKey of 1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole?
The InChIKey is IVSQOZSIHUNHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c24-23(25)10-16(23)12-29-13-28-18-9-14(1-2-19(18)29)21-20-15(11-27-21)3-6-26-22(20)31-17-4-7-30-8-5-17/h1-3,6,9,13,16-17H,4-5,7-8,10-12H2.
What are the key properties of 1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole?
1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole has a molecular weight of 424.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclopropyl)methyl]-5-[4-(oxan-4-yloxy)-1H-pyrrolo[3,4-c]pyridin-3-yl]benzimidazole is sourced from PubChem (CID 158819881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).