N-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide

C27H22F3N3O2S — CID 89463074

IUPACN-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide
SMILESO=C(Nc1cc2cccnc2s1)C1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIInChI=1S/C27H22F3N3O2S/c28-27(29,30)21-10-11-23(32-16-21)35-22-5-1-3-18(14-22)13-17-6-8-19(9-7-17)25(34)33-24-15-20-4-2-12-31-26(20)36-24/h1-5,10-16,19H,6-9H2,(H,33,34)/b17-13-
InChIKeyURWNKKHPRBJGBN-LGMDPLHJSA-N
MW509.55 g/mol
LogP7.71
Rot. Bonds5

About N-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide

N-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide (PubChem CID 89463074) has the molecular formula C27H22F3N3O2S and a molecular weight of 509.55 g/mol. Its IUPAC name is N-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide
PubChem CID89463074
Molecular FormulaC27H22F3N3O2S
Molecular Weight509.55 g/mol
Exact Mass509.14
IUPAC NameN-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide
SMILESO=C(Nc1cc2cccnc2s1)C1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIInChI=1S/C27H22F3N3O2S/c28-27(29,30)21-10-11-23(32-16-21)35-22-5-1-3-18(14-22)13-17-6-8-19(9-7-17)25(34)33-24-15-20-4-2-12-31-26(20)36-24/h1-5,10-16,19H,6-9H2,(H,33,34)/b17-13-
InChIKeyURWNKKHPRBJGBN-LGMDPLHJSA-N
XLogP7.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-4-carboxamide
CID 71543956
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 89464321
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrazole-4-carboxamide
CID 71544011
2-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidin-1-yl]pyridin-3-ol
CID 141209342
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]-1H-pyrrole-2-carboxamide
CID 141362482
N-cyclopropyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide;ethene
CID 171499902
N-(6-chloropyridazin-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
CID 24966910
6-(1-methylpyrazol-4-yl)-2-[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 129225620
ethyl 2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]acetate
CID 89463844
2-[4-[[4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexyl]carbamoyl]pyrazol-1-yl]butanoic acid
CID 89463843
N-pyridin-3-yl-4-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]naphthalen-2-yl]ethylidene]cyclohexane-1-carboxamide
CID 89463632
N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
CID 66876335

Frequently Asked Questions

What is the IUPAC name of N-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide?
The IUPAC name of N-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide (CID 89463074) is N-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide.
What is the SMILES notation for N-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide?
The canonical SMILES for N-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide is O=C(Nc1cc2cccnc2s1)C1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1.
What is the InChIKey of N-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide?
The InChIKey is URWNKKHPRBJGBN-LGMDPLHJSA-N. The full InChI is InChI=1S/C27H22F3N3O2S/c28-27(29,30)21-10-11-23(32-16-21)35-22-5-1-3-18(14-22)13-17-6-8-19(9-7-17)25(34)33-24-15-20-4-2-12-31-26(20)36-24/h1-5,10-16,19H,6-9H2,(H,33,34)/b17-13-.
What are the key properties of N-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide?
N-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide has a molecular weight of 509.55 g/mol, XLogP of 7.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-thieno[2,3-b]pyridin-2-yl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]cyclohexane-1-carboxamide is sourced from PubChem (CID 89463074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).