N-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide

C28H34F3N7O2S — CID 123183110

IUPACN-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccnc(NC3CCCCC3NC3CCCN(c4cnc(C(F)(F)F)nc4)C3)c2)c1
InChIInChI=1S/C28H34F3N7O2S/c1-41(39,40)37-21-7-4-6-19(14-21)20-11-12-32-26(15-20)36-25-10-3-2-9-24(25)35-22-8-5-13-38(18-22)23-16-33-27(34-17-23)28(29,30)31/h4,6-7,11-12,14-17,22,24-25,35,37H,2-3,5,8-10,13,18H2,1H3,(H,32,36)
InChIKeyFAXSYZVQKBHPSU-UHFFFAOYSA-N
MW589.69 g/mol
LogP4.91
Rot. Bonds8

About N-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide

N-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide (PubChem CID 123183110) has the molecular formula C28H34F3N7O2S and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide
PubChem CID123183110
Molecular FormulaC28H34F3N7O2S
Molecular Weight589.69 g/mol
Exact Mass589.24
IUPAC NameN-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccnc(NC3CCCCC3NC3CCCN(c4cnc(C(F)(F)F)nc4)C3)c2)c1
InChIInChI=1S/C28H34F3N7O2S/c1-41(39,40)37-21-7-4-6-19(14-21)20-11-12-32-26(15-20)36-25-10-3-2-9-24(25)35-22-8-5-13-38(18-22)23-16-33-27(34-17-23)28(29,30)31/h4,6-7,11-12,14-17,22,24-25,35,37H,2-3,5,8-10,13,18H2,1H3,(H,32,36)
InChIKeyFAXSYZVQKBHPSU-UHFFFAOYSA-N
XLogP4.91
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide (CID 123183110) is N-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccnc(NC3CCCCC3NC3CCCN(c4cnc(C(F)(F)F)nc4)C3)c2)c1.
What is the InChIKey of N-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide?
The InChIKey is FAXSYZVQKBHPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O2S/c1-41(39,40)37-21-7-4-6-19(14-21)20-11-12-32-26(15-20)36-25-10-3-2-9-24(25)35-22-8-5-13-38(18-22)23-16-33-27(34-17-23)28(29,30)31/h4,6-7,11-12,14-17,22,24-25,35,37H,2-3,5,8-10,13,18H2,1H3,(H,32,36).
What are the key properties of N-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide?
N-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide has a molecular weight of 589.69 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[2-[[1-[2-(trifluoromethyl)pyrimidin-5-yl]piperidin-3-yl]amino]cyclohexyl]amino]-4-pyridinyl]phenyl]methanesulfonamide is sourced from PubChem (CID 123183110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).