1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

C33H37F2N9O3S — CID 155567423

IUPAC1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(N=S(C)(C)=O)nn4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1
InChIInChI=1S/C33H37F2N9O3S/c1-19-28(21-15-24-30(42-48(4,5)46)41-43(2)32(24)36-18-21)40-44(23-9-7-6-8-10-23)31(19)39-33(45)38-27-17-22(13-14-47-3)37-29(27)20-11-12-25(34)26(35)16-20/h6-12,15-16,18,22,27,29,37H,13-14,17H2,1-5H3,(H2,38,39,45)/t22-,27-,29+/m1/s1
InChIKeyUGYSJEDTDZXRAB-XRHWURSXSA-N
MW677.78 g/mol
LogP5.40
Rot. Bonds9

About 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 155567423) has the molecular formula C33H37F2N9O3S and a molecular weight of 677.78 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID155567423
Molecular FormulaC33H37F2N9O3S
Molecular Weight677.78 g/mol
Exact Mass677.27
IUPAC Name1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(N=S(C)(C)=O)nn4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1
InChIInChI=1S/C33H37F2N9O3S/c1-19-28(21-15-24-30(42-48(4,5)46)41-43(2)32(24)36-18-21)40-44(23-9-7-6-8-10-23)31(19)39-33(45)38-27-17-22(13-14-47-3)37-29(27)20-11-12-25(34)26(35)16-20/h6-12,15-16,18,22,27,29,37H,13-14,17H2,1-5H3,(H2,38,39,45)/t22-,27-,29+/m1/s1
InChIKeyUGYSJEDTDZXRAB-XRHWURSXSA-N
XLogP5.40
TPSA140.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 155567423) is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(N=S(C)(C)=O)nn4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)N1.
What is the InChIKey of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is UGYSJEDTDZXRAB-XRHWURSXSA-N. The full InChI is InChI=1S/C33H37F2N9O3S/c1-19-28(21-15-24-30(42-48(4,5)46)41-43(2)32(24)36-18-21)40-44(23-9-7-6-8-10-23)31(19)39-33(45)38-27-17-22(13-14-47-3)37-29(27)20-11-12-25(34)26(35)16-20/h6-12,15-16,18,22,27,29,37H,13-14,17H2,1-5H3,(H2,38,39,45)/t22-,27-,29+/m1/s1.
What are the key properties of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 677.78 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 155567423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).