N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide

C29H31FN4O2 — CID 67106312

IUPACN-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide
SMILESCC(C)n1ncc(-c2ccnc(CC(C)(C)CNC(=O)c3ccccc3O)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C29H31FN4O2/c1-19(2)34-27(20-9-11-22(30)12-10-20)25(17-33-34)21-13-14-31-23(15-21)16-29(3,4)18-32-28(36)24-7-5-6-8-26(24)35/h5-15,17,19,35H,16,18H2,1-4H3,(H,32,36)
InChIKeyIFTNYOCABWOTFJ-UHFFFAOYSA-N
MW486.59 g/mol
LogP6.04
Rot. Bonds8

About N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide

N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide (PubChem CID 67106312) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide
PubChem CID67106312
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC NameN-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide
SMILESCC(C)n1ncc(-c2ccnc(CC(C)(C)CNC(=O)c3ccccc3O)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C29H31FN4O2/c1-19(2)34-27(20-9-11-22(30)12-10-20)25(17-33-34)21-13-14-31-23(15-21)16-29(3,4)18-32-28(36)24-7-5-6-8-26(24)35/h5-15,17,19,35H,16,18H2,1-4H3,(H,32,36)
InChIKeyIFTNYOCABWOTFJ-UHFFFAOYSA-N
XLogP6.04
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide (CID 67106312) is N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide is CC(C)n1ncc(-c2ccnc(CC(C)(C)CNC(=O)c3ccccc3O)c2)c1-c1ccc(F)cc1.
What is the InChIKey of N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide?
The InChIKey is IFTNYOCABWOTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-19(2)34-27(20-9-11-22(30)12-10-20)25(17-33-34)21-13-14-31-23(15-21)16-29(3,4)18-32-28(36)24-7-5-6-8-26(24)35/h5-15,17,19,35H,16,18H2,1-4H3,(H,32,36).
What are the key properties of N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide?
N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide has a molecular weight of 486.59 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-2-pyridinyl]-2,2-dimethylpropyl]-2-hydroxybenzamide is sourced from PubChem (CID 67106312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).