2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride

C26H33Cl2FN6O — CID 66938809

IUPAC2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride
SMILESCC(C)n1cc(CCN2CCC(N(C)c3cccc(NC(=O)c4ccc(F)cc4Cl)n3)CC2)cn1.Cl
InChIInChI=1S/C26H32ClFN6O.ClH/c1-18(2)34-17-19(16-29-34)9-12-33-13-10-21(11-14-33)32(3)25-6-4-5-24(30-25)31-26(35)22-8-7-20(28)15-23(22)27;/h4-8,15-18,21H,9-14H2,1-3H3,(H,30,31,35);1H
InChIKeyHICLWTYHLZJKTE-UHFFFAOYSA-N
MW535.50 g/mol
LogP5.47
Rot. Bonds8

About 2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride

2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride (PubChem CID 66938809) has the molecular formula C26H33Cl2FN6O and a molecular weight of 535.50 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride
PubChem CID66938809
Molecular FormulaC26H33Cl2FN6O
Molecular Weight535.50 g/mol
Exact Mass534.21
IUPAC Name2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride
SMILESCC(C)n1cc(CCN2CCC(N(C)c3cccc(NC(=O)c4ccc(F)cc4Cl)n3)CC2)cn1.Cl
InChIInChI=1S/C26H32ClFN6O.ClH/c1-18(2)34-17-19(16-29-34)9-12-33-13-10-21(11-14-33)32(3)25-6-4-5-24(30-25)31-26(35)22-8-7-20(28)15-23(22)27;/h4-8,15-18,21H,9-14H2,1-3H3,(H,30,31,35);1H
InChIKeyHICLWTYHLZJKTE-UHFFFAOYSA-N
XLogP5.47
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[6-[(1-ethylpiperidin-4-yl)methylamino]-2-pyridinyl]-4-fluorobenzamide;hydrochloride
CID 142780032
N-[6-(1-benzylpiperidin-4-yl)oxy-2-pyridinyl]-2-chloro-4-fluorobenzamide
CID 163786051
2-chloro-4-fluoro-N-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]benzamide;hydron;chloride
CID 69063392
N-(6-amino-2-pyridinyl)-2-chloro-4-fluorobenzamide
CID 58997299
N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]pyridine-4-carboxamide;hydrochloride
CID 66939123
1-(4-fluorophenyl)-2-[6-[methyl-(1-propylpiperidin-4-yl)amino]-2-pyridinyl]ethanone;hydrochloride
CID 159206943
N-[6-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]cyclobutanecarboxamide
CID 58997278
N-[[(3S)-1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1-propan-2-ylpyrazole-4-carboxamide
CID 25376126
2-chloro-4-fluoro-N-naphthalen-1-ylbenzamide
CID 26087324
2-chloro-4-fluoro-N-[2-fluoro-3-[(1-methylpiperidin-4-yl)amino]phenyl]benzamide
CID 58997345
2,4-difluoro-N-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]benzamide;hydrochloride
CID 69074371
2-chloro-N-(4-ethylphenyl)-4-fluorobenzamide
CID 26697286

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride?
The IUPAC name of 2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride (CID 66938809) is 2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride.
What is the SMILES notation for 2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride?
The canonical SMILES for 2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride is CC(C)n1cc(CCN2CCC(N(C)c3cccc(NC(=O)c4ccc(F)cc4Cl)n3)CC2)cn1.Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride?
The InChIKey is HICLWTYHLZJKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN6O.ClH/c1-18(2)34-17-19(16-29-34)9-12-33-13-10-21(11-14-33)32(3)25-6-4-5-24(30-25)31-26(35)22-8-7-20(28)15-23(22)27;/h4-8,15-18,21H,9-14H2,1-3H3,(H,30,31,35);1H.
What are the key properties of 2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride?
2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride has a molecular weight of 535.50 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[6-[methyl-[1-[2-(1-propan-2-ylpyrazol-4-yl)ethyl]piperidin-4-yl]amino]-2-pyridinyl]benzamide;hydrochloride is sourced from PubChem (CID 66938809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).