(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid

C27H32F3N5O9S2 — CID 146500462

IUPAC(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/C25H26F3N5O3.C2H6O6S2/c1-36-17-4-2-15(3-5-17)24(8-10-25(27,28)11-9-24)23(35)33-14-16(26)12-20(33)22(34)31-21-7-6-18-19(30-21)13-29-32-18;3-9(4,5)1-2-10(6,7)8/h2-7,13,16,20H,8-12,14H2,1H3,(H,29,32)(H,30,31,34);1-2H2,(H,3,4,5)(H,6,7,8)/t16-,20-;/m1./s1
InChIKeyMXGQRIDHAPJDHO-KYSFMIDTSA-N
MW691.71 g/mol
LogP2.75
Rot. Bonds8

About (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid

(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid (PubChem CID 146500462) has the molecular formula C27H32F3N5O9S2 and a molecular weight of 691.71 g/mol. Its IUPAC name is (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid.

Molecular Properties

Compound Name(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid
PubChem CID146500462
Molecular FormulaC27H32F3N5O9S2
Molecular Weight691.71 g/mol
Exact Mass691.16
IUPAC Name(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid
SMILESCOc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/C25H26F3N5O3.C2H6O6S2/c1-36-17-4-2-15(3-5-17)24(8-10-25(27,28)11-9-24)23(35)33-14-16(26)12-20(33)22(34)31-21-7-6-18-19(30-21)13-29-32-18;3-9(4,5)1-2-10(6,7)8/h2-7,13,16,20H,8-12,14H2,1H3,(H,29,32)(H,30,31,34);1-2H2,(H,3,4,5)(H,6,7,8)/t16-,20-;/m1./s1
InChIKeyMXGQRIDHAPJDHO-KYSFMIDTSA-N
XLogP2.75
TPSA208.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.71
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid?
The IUPAC name of (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid (CID 146500462) is (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid.
What is the SMILES notation for (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid?
The canonical SMILES for (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid is COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.O=S(=O)(O)CCS(=O)(=O)O.
What is the InChIKey of (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid?
The InChIKey is MXGQRIDHAPJDHO-KYSFMIDTSA-N. The full InChI is InChI=1S/C25H26F3N5O3.C2H6O6S2/c1-36-17-4-2-15(3-5-17)24(8-10-25(27,28)11-9-24)23(35)33-14-16(26)12-20(33)22(34)31-21-7-6-18-19(30-21)13-29-32-18;3-9(4,5)1-2-10(6,7)8/h2-7,13,16,20H,8-12,14H2,1H3,(H,29,32)(H,30,31,34);1-2H2,(H,3,4,5)(H,6,7,8)/t16-,20-;/m1./s1.
What are the key properties of (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid?
(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid has a molecular weight of 691.71 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;ethane-1,2-disulfonic acid is sourced from PubChem (CID 146500462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).