2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide

C23H25ClFN5O3S — CID 59164259

IUPAC2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cnn(C)c3)CC2)c(Cl)c1
InChIInChI=1S/C23H25ClFN5O3S/c1-16-5-6-18(19(24)12-16)22(31)27-15-23(21-20(25)4-3-9-26-21)7-10-30(11-8-23)34(32,33)17-13-28-29(2)14-17/h3-6,9,12-14H,7-8,10-11,15H2,1-2H3,(H,27,31)
InChIKeyKNLXMZAJPCJJJY-UHFFFAOYSA-N
MW506.00 g/mol
LogP3.07
Rot. Bonds6

About 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide

2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide (PubChem CID 59164259) has the molecular formula C23H25ClFN5O3S and a molecular weight of 506.00 g/mol. Its IUPAC name is 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide
PubChem CID59164259
Molecular FormulaC23H25ClFN5O3S
Molecular Weight506.00 g/mol
Exact Mass505.14
IUPAC Name2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cnn(C)c3)CC2)c(Cl)c1
InChIInChI=1S/C23H25ClFN5O3S/c1-16-5-6-18(19(24)12-16)22(31)27-15-23(21-20(25)4-3-9-26-21)7-10-30(11-8-23)34(32,33)17-13-28-29(2)14-17/h3-6,9,12-14H,7-8,10-11,15H2,1-2H3,(H,27,31)
InChIKeyKNLXMZAJPCJJJY-UHFFFAOYSA-N
XLogP3.07
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide (CID 59164259) is 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2(c3ncccc3F)CCN(S(=O)(=O)c3cnn(C)c3)CC2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide?
The InChIKey is KNLXMZAJPCJJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3S/c1-16-5-6-18(19(24)12-16)22(31)27-15-23(21-20(25)4-3-9-26-21)7-10-30(11-8-23)34(32,33)17-13-28-29(2)14-17/h3-6,9,12-14H,7-8,10-11,15H2,1-2H3,(H,27,31).
What are the key properties of 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide?
2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide has a molecular weight of 506.00 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 59164259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).