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

C27H32F3N5O6S — CID 146500342

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;ethanesulfonic acid
SMILESCCS(=O)(=O)O.COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C25H26F3N5O3.C2H6O3S/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;1-2-6(3,4)5/h2-7,13,16,20H,8-12,14H2,1H3,(H,29,32)(H,30,31,34);2H2,1H3,(H,3,4,5)/t16-,20-;/m1./s1
InChIKeyITUHCHPSIYBQLR-KYSFMIDTSA-N
MW611.64 g/mol
LogP3.89
Rot. Bonds6

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;ethanesulfonic 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;ethanesulfonic acid (PubChem CID 146500342) has the molecular formula C27H32F3N5O6S and a molecular weight of 611.64 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;ethanesulfonic 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;ethanesulfonic acid
PubChem CID146500342
Molecular FormulaC27H32F3N5O6S
Molecular Weight611.64 g/mol
Exact Mass611.20
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;ethanesulfonic acid
SMILESCCS(=O)(=O)O.COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C25H26F3N5O3.C2H6O3S/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;1-2-6(3,4)5/h2-7,13,16,20H,8-12,14H2,1H3,(H,29,32)(H,30,31,34);2H2,1H3,(H,3,4,5)/t16-,20-;/m1./s1
InChIKeyITUHCHPSIYBQLR-KYSFMIDTSA-N
XLogP3.89
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.64
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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;ethanesulfonic 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;ethanesulfonic acid (CID 146500342) 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;ethanesulfonic 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;ethanesulfonic 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;ethanesulfonic acid is CCS(=O)(=O)O.COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.
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;ethanesulfonic acid?
The InChIKey is ITUHCHPSIYBQLR-KYSFMIDTSA-N. The full InChI is InChI=1S/C25H26F3N5O3.C2H6O3S/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;1-2-6(3,4)5/h2-7,13,16,20H,8-12,14H2,1H3,(H,29,32)(H,30,31,34);2H2,1H3,(H,3,4,5)/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;ethanesulfonic 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;ethanesulfonic acid has a molecular weight of 611.64 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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;ethanesulfonic acid is sourced from PubChem (CID 146500342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).