N-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide

C26H30ClFN6O2 — CID 122184142

IUPACN-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCC(=O)Nc1cn(C(C)C)c(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)n1
InChIInChI=1S/C26H30ClFN6O2/c1-16(2)34-15-22(30-17(3)35)31-24(34)18-13-21(33-11-6-5-7-12-33)25(29-14-18)32(4)26(36)23-19(27)9-8-10-20(23)28/h8-10,13-16H,5-7,11-12H2,1-4H3,(H,30,35)
InChIKeyBEFAQGKMJDTWGM-UHFFFAOYSA-N
MW513.02 g/mol
LogP5.54
Rot. Bonds6

About N-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide

N-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide (PubChem CID 122184142) has the molecular formula C26H30ClFN6O2 and a molecular weight of 513.02 g/mol. Its IUPAC name is N-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
PubChem CID122184142
Molecular FormulaC26H30ClFN6O2
Molecular Weight513.02 g/mol
Exact Mass512.21
IUPAC NameN-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCC(=O)Nc1cn(C(C)C)c(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)n1
InChIInChI=1S/C26H30ClFN6O2/c1-16(2)34-15-22(30-17(3)35)31-24(34)18-13-21(33-11-6-5-7-12-33)25(29-14-18)32(4)26(36)23-19(27)9-8-10-20(23)28/h8-10,13-16H,5-7,11-12H2,1-4H3,(H,30,35)
InChIKeyBEFAQGKMJDTWGM-UHFFFAOYSA-N
XLogP5.54
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.02
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide?
The IUPAC name of N-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide (CID 122184142) is N-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide?
The canonical SMILES for N-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide is CC(=O)Nc1cn(C(C)C)c(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)n1.
What is the InChIKey of N-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide?
The InChIKey is BEFAQGKMJDTWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O2/c1-16(2)34-15-22(30-17(3)35)31-24(34)18-13-21(33-11-6-5-7-12-33)25(29-14-18)32(4)26(36)23-19(27)9-8-10-20(23)28/h8-10,13-16H,5-7,11-12H2,1-4H3,(H,30,35).
What are the key properties of N-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide?
N-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide has a molecular weight of 513.02 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-acetamido-1-propan-2-ylimidazol-2-yl)-3-piperidin-1-yl-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 122184142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).