N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide

C25H28F3N7O3S — CID 90697814

IUPACN-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(C(=O)N3CCCCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C25H28F3N7O3S/c1-2-39(37,38)34-21-18(7-6-12-29-21)15-30-22-20(25(26,27)28)16-31-24(33-22)32-19-10-8-17(9-11-19)23(36)35-13-4-3-5-14-35/h6-12,16H,2-5,13-15H2,1H3,(H,29,34)(H2,30,31,32,33)
InChIKeyUQKDPIDLMUSJNA-UHFFFAOYSA-N
MW563.61 g/mol
LogP4.63
Rot. Bonds9

About N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide

N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (PubChem CID 90697814) has the molecular formula C25H28F3N7O3S and a molecular weight of 563.61 g/mol. Its IUPAC name is N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
PubChem CID90697814
Molecular FormulaC25H28F3N7O3S
Molecular Weight563.61 g/mol
Exact Mass563.19
IUPAC NameN-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(C(=O)N3CCCCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C25H28F3N7O3S/c1-2-39(37,38)34-21-18(7-6-12-29-21)15-30-22-20(25(26,27)28)16-31-24(33-22)32-19-10-8-17(9-11-19)23(36)35-13-4-3-5-14-35/h6-12,16H,2-5,13-15H2,1H3,(H,29,34)(H2,30,31,32,33)
InChIKeyUQKDPIDLMUSJNA-UHFFFAOYSA-N
XLogP4.63
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 123946120
N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91409822
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 67100254
N-[3-[[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 123417886
[4-[[4-[[2-[methyl(methylsulfanyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 89349770
N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 90819017
2-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 123719069
N-[4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpiperidin-4-yl]benzamide
CID 140564556
N-[3-[[[2-[3-(methanesulfonamidomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91513028
N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 91090473
4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
4-[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]oxybenzamide
CID 67099993

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (CID 90697814) is N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(C(=O)N3CCCCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The InChIKey is UQKDPIDLMUSJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3S/c1-2-39(37,38)34-21-18(7-6-12-29-21)15-30-22-20(25(26,27)28)16-31-24(33-22)32-19-10-8-17(9-11-19)23(36)35-13-4-3-5-14-35/h6-12,16H,2-5,13-15H2,1H3,(H,29,34)(H2,30,31,32,33).
What are the key properties of N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide has a molecular weight of 563.61 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 90697814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).