N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

C20H22ClFN6O3S — CID 17022353

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCC(C(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)C2)cn1
InChIInChI=1S/C20H22ClFN6O3S/c1-26-12-15(10-23-26)32(30,31)28-8-3-4-14(11-28)20(29)24-19-7-9-27(25-19)13-16-17(21)5-2-6-18(16)22/h2,5-7,9-10,12,14H,3-4,8,11,13H2,1H3,(H,24,25,29)
InChIKeyCGCGYVNAYVRWIF-UHFFFAOYSA-N
MW480.95 g/mol
LogP2.50
Rot. Bonds6

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 17022353) has the molecular formula C20H22ClFN6O3S and a molecular weight of 480.95 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID17022353
Molecular FormulaC20H22ClFN6O3S
Molecular Weight480.95 g/mol
Exact Mass480.11
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCC(C(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)C2)cn1
InChIInChI=1S/C20H22ClFN6O3S/c1-26-12-15(10-23-26)32(30,31)28-8-3-4-14(11-28)20(29)24-19-7-9-27(25-19)13-16-17(21)5-2-6-18(16)22/h2,5-7,9-10,12,14H,3-4,8,11,13H2,1H3,(H,24,25,29)
InChIKeyCGCGYVNAYVRWIF-UHFFFAOYSA-N
XLogP2.50
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluorophenyl)-N-(1-methylpyrazol-3-yl)pyrrolidine-3-carboxamide
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CID 134807814
N-[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-6-oxo-2-propyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 135636383
N-[4-chloro-1-(4-fluorobenzyl)-1H-pyrazol-3-yl]-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 17023228
N-(2-benzylpyrazol-3-yl)-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17496766
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17508722
N-{1-[1-(2-chloro-4-fluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide
CID 25296803
(2E)-N-[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enamide
CID 5786988
N-[4-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]-2-fluorophenyl]-1-methylpyrazole-4-sulfonamide
CID 178998820
N-[4-[2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl]-1-methylpyrazole-4-sulfonamide
CID 178998831
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 3300539
N-[1-(2-fluorobenzyl)-1H-pyrazol-3-yl]-1-[(4-fluorophenyl)sulfonyl]-3-piperidinecarboxamide
CID 4777141

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 17022353) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is Cn1cc(S(=O)(=O)N2CCCC(C(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)C2)cn1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is CGCGYVNAYVRWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O3S/c1-26-12-15(10-23-26)32(30,31)28-8-3-4-14(11-28)20(29)24-19-7-9-27(25-19)13-16-17(21)5-2-6-18(16)22/h2,5-7,9-10,12,14H,3-4,8,11,13H2,1H3,(H,24,25,29).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 480.95 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-(1-methylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 17022353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).