N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide

C31H36FN7O5S2 — CID 21050459

IUPACN-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)ccn1)S(C)(=O)=O
InChIInChI=1S/C31H36FN7O5S2/c1-45(41,42)39(46(2,43)44)29-19-22(8-14-34-29)21-36-15-9-23(10-16-36)31(40)37-17-11-25(12-18-37)38-28-7-6-24(32)20-27(28)35-30(38)26-5-3-4-13-33-26/h3-8,13-14,19-20,23,25H,9-12,15-18,21H2,1-2H3
InChIKeyLDWNPPCHJSUGMG-UHFFFAOYSA-N
MW669.81 g/mol
LogP3.43
Rot. Bonds8

About N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide

N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 21050459) has the molecular formula C31H36FN7O5S2 and a molecular weight of 669.81 g/mol. Its IUPAC name is N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide
PubChem CID21050459
Molecular FormulaC31H36FN7O5S2
Molecular Weight669.81 g/mol
Exact Mass669.22
IUPAC NameN-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)ccn1)S(C)(=O)=O
InChIInChI=1S/C31H36FN7O5S2/c1-45(41,42)39(46(2,43)44)29-19-22(8-14-34-29)21-36-15-9-23(10-16-36)31(40)37-17-11-25(12-18-37)38-28-7-6-24(32)20-27(28)35-30(38)26-5-3-4-13-33-26/h3-8,13-14,19-20,23,25H,9-12,15-18,21H2,1-2H3
InChIKeyLDWNPPCHJSUGMG-UHFFFAOYSA-N
XLogP3.43
TPSA138.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.81
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide (CID 21050459) is N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)ccn1)S(C)(=O)=O.
What is the InChIKey of N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is LDWNPPCHJSUGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O5S2/c1-45(41,42)39(46(2,43)44)29-19-22(8-14-34-29)21-36-15-9-23(10-16-36)31(40)37-17-11-25(12-18-37)38-28-7-6-24(32)20-27(28)35-30(38)26-5-3-4-13-33-26/h3-8,13-14,19-20,23,25H,9-12,15-18,21H2,1-2H3.
What are the key properties of N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide?
N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 669.81 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 21050459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).