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

C22H26F2N6OS — CID 53380883

IUPAC4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cc(CN3CCC(F)(F)C3)cc(Nc3nc4cccnc4s3)n2)CC1
InChIInChI=1S/C22H26F2N6OS/c23-22(24)7-9-30(13-22)12-14-10-18(26-15-3-5-16(31)6-4-15)28-19(11-14)29-21-27-17-2-1-8-25-20(17)32-21/h1-2,8,10-11,15-16,31H,3-7,9,12-13H2,(H2,26,27,28,29)
InChIKeyKHPLCRAJOAIONU-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.39
Rot. Bonds6

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

4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 53380883) has the molecular formula C22H26F2N6OS and a molecular weight of 460.55 g/mol. Its IUPAC name is 4-[[4-[(3,3-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID53380883
Molecular FormulaC22H26F2N6OS
Molecular Weight460.55 g/mol
Exact Mass460.19
IUPAC Name4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2cc(CN3CCC(F)(F)C3)cc(Nc3nc4cccnc4s3)n2)CC1
InChIInChI=1S/C22H26F2N6OS/c23-22(24)7-9-30(13-22)12-14-10-18(26-15-3-5-16(31)6-4-15)28-19(11-14)29-21-27-17-2-1-8-25-20(17)32-21/h1-2,8,10-11,15-16,31H,3-7,9,12-13H2,(H2,26,27,28,29)
InChIKeyKHPLCRAJOAIONU-UHFFFAOYSA-N
XLogP4.39
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol (CID 53380883) is 4-[[4-[(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol is OC1CCC(Nc2cc(CN3CCC(F)(F)C3)cc(Nc3nc4cccnc4s3)n2)CC1.
What is the InChIKey of 4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is KHPLCRAJOAIONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6OS/c23-22(24)7-9-30(13-22)12-14-10-18(26-15-3-5-16(31)6-4-15)28-19(11-14)29-21-27-17-2-1-8-25-20(17)32-21/h1-2,8,10-11,15-16,31H,3-7,9,12-13H2,(H2,26,27,28,29).
What are the key properties of 4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol?
4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 460.55 g/mol, XLogP of 4.39, 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-difluoropyrrolidin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 53380883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).