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

C30H34FN7O3S — CID 21050458

IUPACN-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)ccn1
InChIInChI=1S/C30H34FN7O3S/c1-42(40,41)35-28-18-21(7-13-33-28)20-36-14-8-22(9-15-36)30(39)37-16-10-24(11-17-37)38-27-6-5-23(31)19-26(27)34-29(38)25-4-2-3-12-32-25/h2-7,12-13,18-19,22,24H,8-11,14-17,20H2,1H3,(H,33,35)
InChIKeyVFKHUUIWDKTXHG-UHFFFAOYSA-N
MW591.71 g/mol
LogP4.08
Rot. Bonds7

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

N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 21050458) has the molecular formula C30H34FN7O3S and a molecular weight of 591.71 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]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]methanesulfonamide
PubChem CID21050458
Molecular FormulaC30H34FN7O3S
Molecular Weight591.71 g/mol
Exact Mass591.24
IUPAC NameN-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)ccn1
InChIInChI=1S/C30H34FN7O3S/c1-42(40,41)35-28-18-21(7-13-33-28)20-36-14-8-22(9-15-36)30(39)37-16-10-24(11-17-37)38-27-6-5-23(31)19-26(27)34-29(38)25-4-2-3-12-32-25/h2-7,12-13,18-19,22,24H,8-11,14-17,20H2,1H3,(H,33,35)
InChIKeyVFKHUUIWDKTXHG-UHFFFAOYSA-N
XLogP4.08
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]methanesulfonamide?
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]methanesulfonamide (CID 21050458) is N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]methanesulfonamide.
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]methanesulfonamide?
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]methanesulfonamide is CS(=O)(=O)Nc1cc(CN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cc(F)ccc54)CC3)CC2)ccn1.
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]methanesulfonamide?
The InChIKey is VFKHUUIWDKTXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O3S/c1-42(40,41)35-28-18-21(7-13-33-28)20-36-14-8-22(9-15-36)30(39)37-16-10-24(11-17-37)38-27-6-5-23(31)19-26(27)34-29(38)25-4-2-3-12-32-25/h2-7,12-13,18-19,22,24H,8-11,14-17,20H2,1H3,(H,33,35).
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]methanesulfonamide?
N-[4-[[4-[4-(5-fluoro-2-pyridin-2-ylbenzimidazol-1-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 591.71 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]methanesulfonamide is sourced from PubChem (CID 21050458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).