7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide

C26H29FN6O2 — CID 146012345

IUPAC7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide
SMILESNC(=O)c1c(OCC2CCCN2)cc(-c2ccc3c(c2)ncn3[C@@H]2CCCC[C@H]2F)c2nc[nH]c12
InChIInChI=1S/C26H29FN6O2/c27-18-5-1-2-6-20(18)33-14-32-19-10-15(7-8-21(19)33)17-11-22(35-12-16-4-3-9-29-16)23(26(28)34)25-24(17)30-13-31-25/h7-8,10-11,13-14,16,18,20,29H,1-6,9,12H2,(H2,28,34)(H,30,31)/t16?,18-,20-/m1/s1
InChIKeyRAIVFRRGCHJKBV-PUGIBVIZSA-N
MW476.56 g/mol
LogP4.26
Rot. Bonds6

About 7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide

7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide (PubChem CID 146012345) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide
PubChem CID146012345
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide
SMILESNC(=O)c1c(OCC2CCCN2)cc(-c2ccc3c(c2)ncn3[C@@H]2CCCC[C@H]2F)c2nc[nH]c12
InChIInChI=1S/C26H29FN6O2/c27-18-5-1-2-6-20(18)33-14-32-19-10-15(7-8-21(19)33)17-11-22(35-12-16-4-3-9-29-16)23(26(28)34)25-24(17)30-13-31-25/h7-8,10-11,13-14,16,18,20,29H,1-6,9,12H2,(H2,28,34)(H,30,31)/t16?,18-,20-/m1/s1
InChIKeyRAIVFRRGCHJKBV-PUGIBVIZSA-N
XLogP4.26
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide?
The IUPAC name of 7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide (CID 146012345) is 7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide is NC(=O)c1c(OCC2CCCN2)cc(-c2ccc3c(c2)ncn3[C@@H]2CCCC[C@H]2F)c2nc[nH]c12.
What is the InChIKey of 7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide?
The InChIKey is RAIVFRRGCHJKBV-PUGIBVIZSA-N. The full InChI is InChI=1S/C26H29FN6O2/c27-18-5-1-2-6-20(18)33-14-32-19-10-15(7-8-21(19)33)17-11-22(35-12-16-4-3-9-29-16)23(26(28)34)25-24(17)30-13-31-25/h7-8,10-11,13-14,16,18,20,29H,1-6,9,12H2,(H2,28,34)(H,30,31)/t16?,18-,20-/m1/s1.
What are the key properties of 7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide?
7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(1R,2R)-2-fluorocyclohexyl]benzimidazol-5-yl]-5-(pyrrolidin-2-ylmethoxy)-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 146012345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).