1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea

C27H29F2N7O3 — CID 135226408

IUPAC1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccn2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C27H29F2N7O3/c1-16-24(18-14-31-35(2)15-18)34-36(23-6-4-5-10-30-23)26(16)33-27(37)32-22-13-19(9-11-38-3)39-25(22)17-7-8-20(28)21(29)12-17/h4-8,10,12,14-15,19,22,25H,9,11,13H2,1-3H3,(H2,32,33,37)/t19-,22-,25+/m1/s1
InChIKeyYOEHVSNKANSJLB-QNIAMRLHSA-N
MW537.57 g/mol
LogP4.31
Rot. Bonds8

About 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea

1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea (PubChem CID 135226408) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea
PubChem CID135226408
Molecular FormulaC27H29F2N7O3
Molecular Weight537.57 g/mol
Exact Mass537.23
IUPAC Name1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccn2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C27H29F2N7O3/c1-16-24(18-14-31-35(2)15-18)34-36(23-6-4-5-10-30-23)26(16)33-27(37)32-22-13-19(9-11-38-3)39-25(22)17-7-8-20(28)21(29)12-17/h4-8,10,12,14-15,19,22,25H,9,11,13H2,1-3H3,(H2,32,33,37)/t19-,22-,25+/m1/s1
InChIKeyYOEHVSNKANSJLB-QNIAMRLHSA-N
XLogP4.31
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea with MolForge

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Related Compounds

WO2022109580, Example 1
CID 163377510
1-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]urea
CID 73504161
1-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
CID 73507373
1-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]urea
CID 73507374
1-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
CID 73507376
1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118380902
US10640495, Example I-135
CID 135226276
US10640495, Example I-145
CID 135226281
US10640495, Example I-639
CID 135230381
US10640495, Example I-258
CID 135230729
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-[5-(trifluoromethyl)pyridin-2-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxepan-3-amine
CID 68211074
1-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[(R)-[(2R)-oxolan-2-yl]-phenylmethyl]urea
CID 73504162

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea?
The IUPAC name of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea (CID 135226408) is 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccn2)[C@H](c2ccc(F)c(F)c2)O1.
What is the InChIKey of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea?
The InChIKey is YOEHVSNKANSJLB-QNIAMRLHSA-N. The full InChI is InChI=1S/C27H29F2N7O3/c1-16-24(18-14-31-35(2)15-18)34-36(23-6-4-5-10-30-23)26(16)33-27(37)32-22-13-19(9-11-38-3)39-25(22)17-7-8-20(28)21(29)12-17/h4-8,10,12,14-15,19,22,25H,9,11,13H2,1-3H3,(H2,32,33,37)/t19-,22-,25+/m1/s1.
What are the key properties of 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea?
1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea has a molecular weight of 537.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-pyridin-2-ylpyrazol-5-yl]urea is sourced from PubChem (CID 135226408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).