N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide

C17H22F2N4O3S — CID 146119122

IUPACN-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide
SMILESCOC[C@@H]1C[C@H](n2cc(NS(C)(=O)=O)cn2)CN1Cc1ccc(F)cc1F
InChIInChI=1S/C17H22F2N4O3S/c1-26-11-16-6-15(23-9-14(7-20-23)21-27(2,24)25)10-22(16)8-12-3-4-13(18)5-17(12)19/h3-5,7,9,15-16,21H,6,8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyDPESUXORDNSSEB-HOTGVXAUSA-N
MW400.45 g/mol
LogP1.99
Rot. Bonds7

About N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide

N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide (PubChem CID 146119122) has the molecular formula C17H22F2N4O3S and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide
PubChem CID146119122
Molecular FormulaC17H22F2N4O3S
Molecular Weight400.45 g/mol
Exact Mass400.14
IUPAC NameN-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide
SMILESCOC[C@@H]1C[C@H](n2cc(NS(C)(=O)=O)cn2)CN1Cc1ccc(F)cc1F
InChIInChI=1S/C17H22F2N4O3S/c1-26-11-16-6-15(23-9-14(7-20-23)21-27(2,24)25)10-22(16)8-12-3-4-13(18)5-17(12)19/h3-5,7,9,15-16,21H,6,8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyDPESUXORDNSSEB-HOTGVXAUSA-N
XLogP1.99
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide (CID 146119122) is N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide is COC[C@@H]1C[C@H](n2cc(NS(C)(=O)=O)cn2)CN1Cc1ccc(F)cc1F.
What is the InChIKey of N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide?
The InChIKey is DPESUXORDNSSEB-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H22F2N4O3S/c1-26-11-16-6-15(23-9-14(7-20-23)21-27(2,24)25)10-22(16)8-12-3-4-13(18)5-17(12)19/h3-5,7,9,15-16,21H,6,8,10-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide?
N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide has a molecular weight of 400.45 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(methoxymethyl)pyrrolidin-3-yl]pyrazol-4-yl]methanesulfonamide is sourced from PubChem (CID 146119122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).