(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide

C24H25F2N5O5S — CID 146500293

IUPAC(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C24H25F2N5O5S/c1-36-16-4-2-15(3-5-16)23(8-10-24(25,26)11-9-23)22(33)31-14-37(34,35)13-19(31)21(32)29-20-7-6-17-18(28-20)12-27-30-17/h2-7,12,19H,8-11,13-14H2,1H3,(H,27,30)(H,28,29,32)/t19-/m1/s1
InChIKeySXDNVXCCIDJMAN-LJQANCHMSA-N
MW533.56 g/mol
LogP2.64
Rot. Bonds5

About (4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide

(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide (PubChem CID 146500293) has the molecular formula C24H25F2N5O5S and a molecular weight of 533.56 g/mol. Its IUPAC name is (4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide
PubChem CID146500293
Molecular FormulaC24H25F2N5O5S
Molecular Weight533.56 g/mol
Exact Mass533.15
IUPAC Name(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C24H25F2N5O5S/c1-36-16-4-2-15(3-5-16)23(8-10-24(25,26)11-9-23)22(33)31-14-37(34,35)13-19(31)21(32)29-20-7-6-17-18(28-20)12-27-30-17/h2-7,12,19H,8-11,13-14H2,1H3,(H,27,30)(H,28,29,32)/t19-/m1/s1
InChIKeySXDNVXCCIDJMAN-LJQANCHMSA-N
XLogP2.64
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide (CID 146500293) is (4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide is COc1ccc(C2(C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of (4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is SXDNVXCCIDJMAN-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25F2N5O5S/c1-36-16-4-2-15(3-5-16)23(8-10-24(25,26)11-9-23)22(33)31-14-37(34,35)13-19(31)21(32)29-20-7-6-17-18(28-20)12-27-30-17/h2-7,12,19H,8-11,13-14H2,1H3,(H,27,30)(H,28,29,32)/t19-/m1/s1.
What are the key properties of (4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide?
(4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 533.56 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-1,1-dioxo-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 146500293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).