2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide

C29H34FN7O3 — CID 166926665

IUPAC2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide
SMILESCc1c(-c2nccc(C(=O)Nc3nc4cc(CN5CCOCC5)ccc4n3C3CCC(O)CC3)c2F)cnn1C
InChIInChI=1S/C29H34FN7O3/c1-18-23(16-32-35(18)2)27-26(30)22(9-10-31-27)28(39)34-29-33-24-15-19(17-36-11-13-40-14-12-36)3-8-25(24)37(29)20-4-6-21(38)7-5-20/h3,8-10,15-16,20-21,38H,4-7,11-14,17H2,1-2H3,(H,33,34,39)
InChIKeyBXJWSLRNVLYHBQ-UHFFFAOYSA-N
MW547.64 g/mol
LogP3.84
Rot. Bonds6

About 2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide

2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide (PubChem CID 166926665) has the molecular formula C29H34FN7O3 and a molecular weight of 547.64 g/mol. Its IUPAC name is 2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide
PubChem CID166926665
Molecular FormulaC29H34FN7O3
Molecular Weight547.64 g/mol
Exact Mass547.27
IUPAC Name2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide
SMILESCc1c(-c2nccc(C(=O)Nc3nc4cc(CN5CCOCC5)ccc4n3C3CCC(O)CC3)c2F)cnn1C
InChIInChI=1S/C29H34FN7O3/c1-18-23(16-32-35(18)2)27-26(30)22(9-10-31-27)28(39)34-29-33-24-15-19(17-36-11-13-40-14-12-36)3-8-25(24)37(29)20-4-6-21(38)7-5-20/h3,8-10,15-16,20-21,38H,4-7,11-14,17H2,1-2H3,(H,33,34,39)
InChIKeyBXJWSLRNVLYHBQ-UHFFFAOYSA-N
XLogP3.84
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide (CID 166926665) is 2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide is Cc1c(-c2nccc(C(=O)Nc3nc4cc(CN5CCOCC5)ccc4n3C3CCC(O)CC3)c2F)cnn1C.
What is the InChIKey of 2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide?
The InChIKey is BXJWSLRNVLYHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O3/c1-18-23(16-32-35(18)2)27-26(30)22(9-10-31-27)28(39)34-29-33-24-15-19(17-36-11-13-40-14-12-36)3-8-25(24)37(29)20-4-6-21(38)7-5-20/h3,8-10,15-16,20-21,38H,4-7,11-14,17H2,1-2H3,(H,33,34,39).
What are the key properties of 2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide?
2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dimethylpyrazol-4-yl)-3-fluoro-N-[1-(4-hydroxycyclohexyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 166926665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).