[(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone

C28H31F5N4OS — CID 167042694

IUPAC[(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone
SMILESCc1ccnc(-c2sc(C)nc2C(=O)C2CCCC(F)(F)C[C@@H](C)C(CNc3ccc(C(F)(F)F)cn3)C2)c1
InChIInChI=1S/C28H31F5N4OS/c1-16-8-10-34-22(11-16)26-24(37-18(3)39-26)25(38)19-5-4-9-27(29,30)13-17(2)20(12-19)14-35-23-7-6-21(15-36-23)28(31,32)33/h6-8,10-11,15,17,19-20H,4-5,9,12-14H2,1-3H3,(H,35,36)/t17-,19?,20?/m1/s1
InChIKeySBQRBDYIZJCONW-QHGAOEGBSA-N
MW566.64 g/mol
LogP8.00
Rot. Bonds6

About [(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone

[(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone (PubChem CID 167042694) has the molecular formula C28H31F5N4OS and a molecular weight of 566.64 g/mol. Its IUPAC name is [(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone
PubChem CID167042694
Molecular FormulaC28H31F5N4OS
Molecular Weight566.64 g/mol
Exact Mass566.21
IUPAC Name[(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone
SMILESCc1ccnc(-c2sc(C)nc2C(=O)C2CCCC(F)(F)C[C@@H](C)C(CNc3ccc(C(F)(F)F)cn3)C2)c1
InChIInChI=1S/C28H31F5N4OS/c1-16-8-10-34-22(11-16)26-24(37-18(3)39-26)25(38)19-5-4-9-27(29,30)13-17(2)20(12-19)14-35-23-7-6-21(15-36-23)28(31,32)33/h6-8,10-11,15,17,19-20H,4-5,9,12-14H2,1-3H3,(H,35,36)/t17-,19?,20?/m1/s1
InChIKeySBQRBDYIZJCONW-QHGAOEGBSA-N
XLogP8.00
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.64
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone
CID 130341885
[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(5-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone
CID 162573159
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 130342272
[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone
CID 167042469
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone
CID 130342281
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130342269
[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 167042725
[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 167042388
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 130341596
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 130341600
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-[2-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 71715104

Frequently Asked Questions

What is the IUPAC name of [(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone (CID 167042694) is [(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone is Cc1ccnc(-c2sc(C)nc2C(=O)C2CCCC(F)(F)C[C@@H](C)C(CNc3ccc(C(F)(F)F)cn3)C2)c1.
What is the InChIKey of [(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is SBQRBDYIZJCONW-QHGAOEGBSA-N. The full InChI is InChI=1S/C28H31F5N4OS/c1-16-8-10-34-22(11-16)26-24(37-18(3)39-26)25(38)19-5-4-9-27(29,30)13-17(2)20(12-19)14-35-23-7-6-21(15-36-23)28(31,32)33/h6-8,10-11,15,17,19-20H,4-5,9,12-14H2,1-3H3,(H,35,36)/t17-,19?,20?/m1/s1.
What are the key properties of [(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone?
[(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 566.64 g/mol, XLogP of 8.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-6,6-difluoro-4-methyl-3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclononyl]-[2-methyl-5-(4-methyl-2-pyridinyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 167042694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).