N-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide

C16H23N5O2S — CID 97392092

IUPACN-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCn1cc(CN2CC[C@@H](NS(C)(=O)=O)[C@@H]2Cc2cccnc2)cn1
InChIInChI=1S/C16H23N5O2S/c1-20-11-14(10-18-20)12-21-7-5-15(19-24(2,22)23)16(21)8-13-4-3-6-17-9-13/h3-4,6,9-11,15-16,19H,5,7-8,12H2,1-2H3/t15-,16+/m1/s1
InChIKeyVIGDZDGSCXCBIX-CVEARBPZSA-N
MW349.46 g/mol
LogP0.55
Rot. Bonds6

About N-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide

N-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 97392092) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID97392092
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC NameN-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCn1cc(CN2CC[C@@H](NS(C)(=O)=O)[C@@H]2Cc2cccnc2)cn1
InChIInChI=1S/C16H23N5O2S/c1-20-11-14(10-18-20)12-21-7-5-15(19-24(2,22)23)16(21)8-13-4-3-6-17-9-13/h3-4,6,9-11,15-16,19H,5,7-8,12H2,1-2H3/t15-,16+/m1/s1
InChIKeyVIGDZDGSCXCBIX-CVEARBPZSA-N
XLogP0.55
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide (CID 97392092) is N-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide is Cn1cc(CN2CC[C@@H](NS(C)(=O)=O)[C@@H]2Cc2cccnc2)cn1.
What is the InChIKey of N-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is VIGDZDGSCXCBIX-CVEARBPZSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-20-11-14(10-18-20)12-21-7-5-15(19-24(2,22)23)16(21)8-13-4-3-6-17-9-13/h3-4,6,9-11,15-16,19H,5,7-8,12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of N-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 349.46 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 97392092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).