5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile

C30H31F2N7OS — CID 53379575

IUPAC5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ccc3nc(Nc4cc(CN5CCCC(F)(F)C5)cc(NC5CCC(O)CC5)n4)sc3c2)c1
InChIInChI=1S/C30H31F2N7OS/c31-30(32)8-1-9-39(18-30)17-19-11-27(35-23-3-5-24(40)6-4-23)37-28(12-19)38-29-36-25-7-2-21(13-26(25)41-29)22-10-20(14-33)15-34-16-22/h2,7,10-13,15-16,23-24,40H,1,3-6,8-9,17-18H2,(H2,35,36,37,38)
InChIKeyVCRXOHSAEBINGW-UHFFFAOYSA-N
MW575.69 g/mol
LogP6.32
Rot. Bonds7

About 5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile

5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile (PubChem CID 53379575) has the molecular formula C30H31F2N7OS and a molecular weight of 575.69 g/mol. Its IUPAC name is 5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile
PubChem CID53379575
Molecular FormulaC30H31F2N7OS
Molecular Weight575.69 g/mol
Exact Mass575.23
IUPAC Name5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ccc3nc(Nc4cc(CN5CCCC(F)(F)C5)cc(NC5CCC(O)CC5)n4)sc3c2)c1
InChIInChI=1S/C30H31F2N7OS/c31-30(32)8-1-9-39(18-30)17-19-11-27(35-23-3-5-24(40)6-4-23)37-28(12-19)38-29-36-25-7-2-21(13-26(25)41-29)22-10-20(14-33)15-34-16-22/h2,7,10-13,15-16,23-24,40H,1,3-6,8-9,17-18H2,(H2,35,36,37,38)
InChIKeyVCRXOHSAEBINGW-UHFFFAOYSA-N
XLogP6.32
TPSA109.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile with MolForge

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CID 53379685
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CID 53380883
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CID 87070502
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CID 87070540

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile (CID 53379575) is 5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2ccc3nc(Nc4cc(CN5CCCC(F)(F)C5)cc(NC5CCC(O)CC5)n4)sc3c2)c1.
What is the InChIKey of 5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile?
The InChIKey is VCRXOHSAEBINGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7OS/c31-30(32)8-1-9-39(18-30)17-19-11-27(35-23-3-5-24(40)6-4-23)37-28(12-19)38-29-36-25-7-2-21(13-26(25)41-29)22-10-20(14-33)15-34-16-22/h2,7,10-13,15-16,23-24,40H,1,3-6,8-9,17-18H2,(H2,35,36,37,38).
What are the key properties of 5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile?
5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile has a molecular weight of 575.69 g/mol, XLogP of 6.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[(4-hydroxycyclohexyl)amino]-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 53379575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).