4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol

C23H28F2N6OS — CID 53379685

IUPAC4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cc(CN3CCCC(F)(F)C3)cc(Nc3nc4cccnc4s3)n2)CC1
InChIInChI=1S/C23H28F2N6OS/c24-23(25)8-2-10-31(14-23)13-15-11-19(27-16-4-6-17(32)7-5-16)29-20(12-15)30-22-28-18-3-1-9-26-21(18)33-22/h1,3,9,11-12,16-17,32H,2,4-8,10,13-14H2,(H2,27,28,29,30)
InChIKeyJRYUCADHZSYIRI-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.78
Rot. Bonds6

About 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol

4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 53379685) has the molecular formula C23H28F2N6OS and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID53379685
Molecular FormulaC23H28F2N6OS
Molecular Weight474.58 g/mol
Exact Mass474.20
IUPAC Name4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cc(CN3CCCC(F)(F)C3)cc(Nc3nc4cccnc4s3)n2)CC1
InChIInChI=1S/C23H28F2N6OS/c24-23(25)8-2-10-31(14-23)13-15-11-19(27-16-4-6-17(32)7-5-16)29-20(12-15)30-22-28-18-3-1-9-26-21(18)33-22/h1,3,9,11-12,16-17,32H,2,4-8,10,13-14H2,(H2,27,28,29,30)
InChIKeyJRYUCADHZSYIRI-UHFFFAOYSA-N
XLogP4.78
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol (CID 53379685) is 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol is OC1CCC(Nc2cc(CN3CCCC(F)(F)C3)cc(Nc3nc4cccnc4s3)n2)CC1.
What is the InChIKey of 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is JRYUCADHZSYIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6OS/c24-23(25)8-2-10-31(14-23)13-15-11-19(27-16-4-6-17(32)7-5-16)29-20(12-15)30-22-28-18-3-1-9-26-21(18)33-22/h1,3,9,11-12,16-17,32H,2,4-8,10,13-14H2,(H2,27,28,29,30).
What are the key properties of 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol?
4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 474.58 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 53379685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).