N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

C26H25F5N6O2S — CID 122445200

IUPACN-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CCN(CCc5ccc(C(F)(F)F)nc5)CC4(F)F)ncnc32)cc1
InChIInChI=1S/C26H25F5N6O2S/c1-17-2-5-19(6-3-17)40(38,39)37-13-9-20-23(33-16-34-24(20)37)35-21-10-12-36(15-25(21,27)28)11-8-18-4-7-22(32-14-18)26(29,30)31/h2-7,9,13-14,16,21H,8,10-12,15H2,1H3,(H,33,34,35)
InChIKeyCOWNHGNGJRGLLP-UHFFFAOYSA-N
MW580.58 g/mol
LogP4.75
Rot. Bonds7

About N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 122445200) has the molecular formula C26H25F5N6O2S and a molecular weight of 580.58 g/mol. Its IUPAC name is N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID122445200
Molecular FormulaC26H25F5N6O2S
Molecular Weight580.58 g/mol
Exact Mass580.17
IUPAC NameN-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC4CCN(CCc5ccc(C(F)(F)F)nc5)CC4(F)F)ncnc32)cc1
InChIInChI=1S/C26H25F5N6O2S/c1-17-2-5-19(6-3-17)40(38,39)37-13-9-20-23(33-16-34-24(20)37)35-21-10-12-36(15-25(21,27)28)11-8-18-4-7-22(32-14-18)26(29,30)31/h2-7,9,13-14,16,21H,8,10-12,15H2,1H3,(H,33,34,35)
InChIKeyCOWNHGNGJRGLLP-UHFFFAOYSA-N
XLogP4.75
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (CID 122445200) is N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2ccc3c(NC4CCN(CCc5ccc(C(F)(F)F)nc5)CC4(F)F)ncnc32)cc1.
What is the InChIKey of N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is COWNHGNGJRGLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N6O2S/c1-17-2-5-19(6-3-17)40(38,39)37-13-9-20-23(33-16-34-24(20)37)35-21-10-12-36(15-25(21,27)28)11-8-18-4-7-22(32-14-18)26(29,30)31/h2-7,9,13-14,16,21H,8,10-12,15H2,1H3,(H,33,34,35).
What are the key properties of N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 580.58 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 122445200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).