1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea

C31H33FN8O3 — CID 135226333

IUPAC1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(C)nn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C31H33FN8O3/c1-18-27(21-14-24-19(2)37-39(3)30(24)34-17-21)38-40(22-8-6-5-7-9-22)29(18)36-31(41)35-25-16-23(11-13-42-4)43-28(25)20-10-12-33-26(32)15-20/h5-10,12,14-15,17,23,25,28H,11,13,16H2,1-4H3,(H2,35,36,41)/t23-,25-,28+/m1/s1
InChIKeyMCTPIQWWQJQTJS-LOLUNWTRSA-N
MW584.66 g/mol
LogP5.03
Rot. Bonds8

About 1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea

1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea (PubChem CID 135226333) has the molecular formula C31H33FN8O3 and a molecular weight of 584.66 g/mol. Its IUPAC name is 1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea
PubChem CID135226333
Molecular FormulaC31H33FN8O3
Molecular Weight584.66 g/mol
Exact Mass584.27
IUPAC Name1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(C)nn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C31H33FN8O3/c1-18-27(21-14-24-19(2)37-39(3)30(24)34-17-21)38-40(22-8-6-5-7-9-22)29(18)36-31(41)35-25-16-23(11-13-42-4)43-28(25)20-10-12-33-26(32)15-20/h5-10,12,14-15,17,23,25,28H,11,13,16H2,1-4H3,(H2,35,36,41)/t23-,25-,28+/m1/s1
InChIKeyMCTPIQWWQJQTJS-LOLUNWTRSA-N
XLogP5.03
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea?
The IUPAC name of 1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea (CID 135226333) is 1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea.
What is the SMILES notation for 1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea?
The canonical SMILES for 1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(C)nn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea?
The InChIKey is MCTPIQWWQJQTJS-LOLUNWTRSA-N. The full InChI is InChI=1S/C31H33FN8O3/c1-18-27(21-14-24-19(2)37-39(3)30(24)34-17-21)38-40(22-8-6-5-7-9-22)29(18)36-31(41)35-25-16-23(11-13-42-4)43-28(25)20-10-12-33-26(32)15-20/h5-10,12,14-15,17,23,25,28H,11,13,16H2,1-4H3,(H2,35,36,41)/t23-,25-,28+/m1/s1.
What are the key properties of 1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea?
1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea has a molecular weight of 584.66 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]urea is sourced from PubChem (CID 135226333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).