3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide

C36H46FN9O2 — CID 166927136

IUPAC3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
SMILESCN1CCC2(CC1)CN(C1CCN(c3ccc4nc(NC(=O)c5ccnc(-c6cnn(C)c6)c5F)n(C5CCC(O)CC5)c4c3)CC1)C2
InChIInChI=1S/C36H46FN9O2/c1-42-17-12-36(13-18-42)22-45(23-36)25-10-15-44(16-11-25)27-5-8-30-31(19-27)46(26-3-6-28(47)7-4-26)35(40-30)41-34(48)29-9-14-38-33(32(29)37)24-20-39-43(2)21-24/h5,8-9,14,19-21,25-26,28,47H,3-4,6-7,10-13,15-18,22-23H2,1-2H3,(H,40,41,48)
InChIKeyKHLQTLPZCKNUAW-UHFFFAOYSA-N
MW655.82 g/mol
LogP4.70
Rot. Bonds6

About 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide

3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide (PubChem CID 166927136) has the molecular formula C36H46FN9O2 and a molecular weight of 655.82 g/mol. Its IUPAC name is 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
PubChem CID166927136
Molecular FormulaC36H46FN9O2
Molecular Weight655.82 g/mol
Exact Mass655.38
IUPAC Name3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
SMILESCN1CCC2(CC1)CN(C1CCN(c3ccc4nc(NC(=O)c5ccnc(-c6cnn(C)c6)c5F)n(C5CCC(O)CC5)c4c3)CC1)C2
InChIInChI=1S/C36H46FN9O2/c1-42-17-12-36(13-18-42)22-45(23-36)25-10-15-44(16-11-25)27-5-8-30-31(19-27)46(26-3-6-28(47)7-4-26)35(40-30)41-34(48)29-9-14-38-33(32(29)37)24-20-39-43(2)21-24/h5,8-9,14,19-21,25-26,28,47H,3-4,6-7,10-13,15-18,22-23H2,1-2H3,(H,40,41,48)
InChIKeyKHLQTLPZCKNUAW-UHFFFAOYSA-N
XLogP4.70
TPSA107.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.82
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide?
The IUPAC name of 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide (CID 166927136) is 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide.
What is the SMILES notation for 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide?
The canonical SMILES for 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide is CN1CCC2(CC1)CN(C1CCN(c3ccc4nc(NC(=O)c5ccnc(-c6cnn(C)c6)c5F)n(C5CCC(O)CC5)c4c3)CC1)C2.
What is the InChIKey of 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide?
The InChIKey is KHLQTLPZCKNUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46FN9O2/c1-42-17-12-36(13-18-42)22-45(23-36)25-10-15-44(16-11-25)27-5-8-30-31(19-27)46(26-3-6-28(47)7-4-26)35(40-30)41-34(48)29-9-14-38-33(32(29)37)24-20-39-43(2)21-24/h5,8-9,14,19-21,25-26,28,47H,3-4,6-7,10-13,15-18,22-23H2,1-2H3,(H,40,41,48).
What are the key properties of 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide?
3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide has a molecular weight of 655.82 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(4-hydroxycyclohexyl)-6-[4-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide is sourced from PubChem (CID 166927136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).