N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C22H29F2N5O4S — CID 148534211

IUPACN-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCc1ccc(O[C@H]2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)C[C@@H]2F)cc1N1CCC(F)CC1
InChIInChI=1S/C22H29F2N5O4S/c1-15-3-4-17(13-19(15)27-9-5-16(23)6-10-27)33-20-7-11-28(14-18(20)24)22(30)29-12-8-21(25-29)26-34(2,31)32/h3-4,8,12-13,16,18,20H,5-7,9-11,14H2,1-2H3,(H,25,26)/t18-,20-/m0/s1
InChIKeyMQWHTTREQFSMCY-ICSRJNTNSA-N
MW497.57 g/mol
LogP2.96
Rot. Bonds5

About N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 148534211) has the molecular formula C22H29F2N5O4S and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID148534211
Molecular FormulaC22H29F2N5O4S
Molecular Weight497.57 g/mol
Exact Mass497.19
IUPAC NameN-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCc1ccc(O[C@H]2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)C[C@@H]2F)cc1N1CCC(F)CC1
InChIInChI=1S/C22H29F2N5O4S/c1-15-3-4-17(13-19(15)27-9-5-16(23)6-10-27)33-20-7-11-28(14-18(20)24)22(30)29-12-8-21(25-29)26-34(2,31)32/h3-4,8,12-13,16,18,20H,5-7,9-11,14H2,1-2H3,(H,25,26)/t18-,20-/m0/s1
InChIKeyMQWHTTREQFSMCY-ICSRJNTNSA-N
XLogP2.96
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 146517661
N-[1-[4-[4-methyl-3-(1,2,4-oxadiazol-2-ium-2-yl)phenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 159090891
N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483158
N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 146517729
N-[1-[3-methyl-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483088
2-[2-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperidin-4-yl]oxy-5-(trifluoromethyl)anilino]acetic acid
CID 142482934
N-[1-[4-[[2-(azetidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413173
N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139427945
N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483107
1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 139413387
N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483120
N-[1-[3-(methanesulfonamido)pyrazole-1-carbonyl]-4-methylpiperidin-4-yl]-N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 142482945

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 148534211) is N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is Cc1ccc(O[C@H]2CCN(C(=O)n3ccc(NS(C)(=O)=O)n3)C[C@@H]2F)cc1N1CCC(F)CC1.
What is the InChIKey of N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is MQWHTTREQFSMCY-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H29F2N5O4S/c1-15-3-4-17(13-19(15)27-9-5-16(23)6-10-27)33-20-7-11-28(14-18(20)24)22(30)29-12-8-21(25-29)26-34(2,31)32/h3-4,8,12-13,16,18,20H,5-7,9-11,14H2,1-2H3,(H,25,26)/t18-,20-/m0/s1.
What are the key properties of N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 497.57 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S,4S)-3-fluoro-4-[3-(4-fluoropiperidin-1-yl)-4-methylphenoxy]piperidine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 148534211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).