cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C27H32F2N6O3S — CID 137089734

IUPACcis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESCC1(N2Cc3cc(Nc4nn([C@H]5CCCC[C@@H]5C#N)c5cc[nH]c(=O)c45)ccc3S2(O)O)CCC(F)(F)CC1
InChIInChI=1S/C27H32F2N6O3S/c1-26(9-11-27(28,29)12-10-26)34-16-18-14-19(6-7-22(18)39(34,37)38)32-24-23-21(8-13-31-25(23)36)35(33-24)20-5-3-2-4-17(20)15-30/h6-8,13-14,17,20,37-38H,2-5,9-12,16H2,1H3,(H,31,36)(H,32,33)/t17-,20+/m1/s1
InChIKeyPTPCOXMIGZTQFO-XLIONFOSSA-N
MW558.66 g/mol
LogP6.53
Rot. Bonds4

About cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 137089734) has the molecular formula C27H32F2N6O3S and a molecular weight of 558.66 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID137089734
Molecular FormulaC27H32F2N6O3S
Molecular Weight558.66 g/mol
Exact Mass558.22
IUPAC Namecis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESCC1(N2Cc3cc(Nc4nn([C@H]5CCCC[C@@H]5C#N)c5cc[nH]c(=O)c45)ccc3S2(O)O)CCC(F)(F)CC1
InChIInChI=1S/C27H32F2N6O3S/c1-26(9-11-27(28,29)12-10-26)34-16-18-14-19(6-7-22(18)39(34,37)38)32-24-23-21(8-13-31-25(23)36)35(33-24)20-5-3-2-4-17(20)15-30/h6-8,13-14,17,20,37-38H,2-5,9-12,16H2,1H3,(H,31,36)(H,32,33)/t17-,20+/m1/s1
InChIKeyPTPCOXMIGZTQFO-XLIONFOSSA-N
XLogP6.53
TPSA130.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

2-[3-[(1,1-dihydroxy-2,3-dimethyl-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137089792
(2S)-2-[3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217771
cis-(1S,2S)-2-[3-[[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136950712
cis-(1S,2S)-2-[3-[[2-(cyclopentylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136950713
(2S)-2-[3-[[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217791
2-[3-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137060932
tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dihydroxy-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate
CID 137089696
5-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 136950728
(2S)-2-[3-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137217750
2-[3-[(2,3-dimethyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 137089791
3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 137169463
tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate
CID 137089698

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 137089734) is cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is CC1(N2Cc3cc(Nc4nn([C@H]5CCCC[C@@H]5C#N)c5cc[nH]c(=O)c45)ccc3S2(O)O)CCC(F)(F)CC1.
What is the InChIKey of cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is PTPCOXMIGZTQFO-XLIONFOSSA-N. The full InChI is InChI=1S/C27H32F2N6O3S/c1-26(9-11-27(28,29)12-10-26)34-16-18-14-19(6-7-22(18)39(34,37)38)32-24-23-21(8-13-31-25(23)36)35(33-24)20-5-3-2-4-17(20)15-30/h6-8,13-14,17,20,37-38H,2-5,9-12,16H2,1H3,(H,31,36)(H,32,33)/t17-,20+/m1/s1.
What are the key properties of cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 558.66 g/mol, XLogP of 6.53, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 137089734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).