N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide

C20H31N5O3S — CID 176829129

IUPACN-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
SMILESCn1ncc2cc(C3CCC(OC[C@@H]4CNCC[C@@H]4NS(C)(=O)=O)CC3)ncc21
InChIInChI=1S/C20H31N5O3S/c1-25-20-12-22-19(9-15(20)11-23-25)14-3-5-17(6-4-14)28-13-16-10-21-8-7-18(16)24-29(2,26)27/h9,11-12,14,16-18,21,24H,3-8,10,13H2,1-2H3/t14?,16-,17?,18-/m0/s1
InChIKeyUHUBJMUFGUDNDF-STCOUPBVSA-N
MW421.57 g/mol
LogP1.54
Rot. Bonds6

About N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide

N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide (PubChem CID 176829129) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
PubChem CID176829129
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC NameN-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
SMILESCn1ncc2cc(C3CCC(OC[C@@H]4CNCC[C@@H]4NS(C)(=O)=O)CC3)ncc21
InChIInChI=1S/C20H31N5O3S/c1-25-20-12-22-19(9-15(20)11-23-25)14-3-5-17(6-4-14)28-13-16-10-21-8-7-18(16)24-29(2,26)27/h9,11-12,14,16-18,21,24H,3-8,10,13H2,1-2H3/t14?,16-,17?,18-/m0/s1
InChIKeyUHUBJMUFGUDNDF-STCOUPBVSA-N
XLogP1.54
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide (CID 176829129) is N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide is Cn1ncc2cc(C3CCC(OC[C@@H]4CNCC[C@@H]4NS(C)(=O)=O)CC3)ncc21.
What is the InChIKey of N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is UHUBJMUFGUDNDF-STCOUPBVSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-25-20-12-22-19(9-15(20)11-23-25)14-3-5-17(6-4-14)28-13-16-10-21-8-7-18(16)24-29(2,26)27/h9,11-12,14,16-18,21,24H,3-8,10,13H2,1-2H3/t14?,16-,17?,18-/m0/s1.
What are the key properties of N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide?
N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 421.57 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 176829129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).