N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C22H30ClFN6O3S — CID 135387700

IUPACN-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESC[C@@H](c1ccc(Cl)c(N2CCC(F)CC2)c1)N1CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C22H30ClFN6O3S/c1-16(17-3-4-19(23)20(15-17)28-8-5-18(24)6-9-28)27-11-13-29(14-12-27)22(31)30-10-7-21(25-30)26-34(2,32)33/h3-4,7,10,15-16,18H,5-6,8-9,11-14H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyQMQYRSIYRWDKTN-INIZCTEOSA-N
MW513.04 g/mol
LogP3.19
Rot. Bonds5

About N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 135387700) has the molecular formula C22H30ClFN6O3S and a molecular weight of 513.04 g/mol. Its IUPAC name is N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID135387700
Molecular FormulaC22H30ClFN6O3S
Molecular Weight513.04 g/mol
Exact Mass512.18
IUPAC NameN-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESC[C@@H](c1ccc(Cl)c(N2CCC(F)CC2)c1)N1CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1
InChIInChI=1S/C22H30ClFN6O3S/c1-16(17-3-4-19(23)20(15-17)28-8-5-18(24)6-9-28)27-11-13-29(14-12-27)22(31)30-10-7-21(25-30)26-34(2,32)33/h3-4,7,10,15-16,18H,5-6,8-9,11-14H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyQMQYRSIYRWDKTN-INIZCTEOSA-N
XLogP3.19
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10323038, Example 293
CID 135375789
US11149037, Example 139
CID 142483178
US11149037, Example 184
CID 146459040
US11149037, Example 187
CID 146517661
US11149037, Example 63
CID 142483031
N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332120
N-[1-[4-[[4-chloro-2-(4,4-difluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332179
N-[1-[4-[N-methyl-2-pyrrolidin-1-yl-4-(trifluoromethyl)anilino]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 135387074
N-[1-[4-[1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 135387701
N-[1-[4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 135387756
N-[1-[(3S)-4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 135388639
N-[1-[4-[[6-chloro-5-(4-fluoropiperidin-1-yl)-3-pyridinyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 135388641

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 135387700) is N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is C[C@@H](c1ccc(Cl)c(N2CCC(F)CC2)c1)N1CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1.
What is the InChIKey of N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is QMQYRSIYRWDKTN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30ClFN6O3S/c1-16(17-3-4-19(23)20(15-17)28-8-5-18(24)6-9-28)27-11-13-29(14-12-27)22(31)30-10-7-21(25-30)26-34(2,32)33/h3-4,7,10,15-16,18H,5-6,8-9,11-14H2,1-2H3,(H,25,26)/t16-/m0/s1.
What are the key properties of N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 513.04 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(1S)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 135387700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).