1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea

C31H35FN8O2 — CID 146550159

IUPAC1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(-c3cnc4c(c3)CN(C)C4)nn2-c2ccccc2)C(c2ccnc(F)c2)C1
InChIInChI=1S/C31H35FN8O2/c1-20-29(22-13-23-16-38(2)18-26(23)34-15-22)37-40(24-7-5-4-6-8-24)30(20)36-31(41)35-27-19-39(11-12-42-3)17-25(27)21-9-10-33-28(32)14-21/h4-10,13-15,25,27H,11-12,16-19H2,1-3H3,(H2,35,36,41)
InChIKeyKRSJJDWNDRKUGH-UHFFFAOYSA-N
MW570.67 g/mol
LogP3.96
Rot. Bonds8

About 1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea

1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 146550159) has the molecular formula C31H35FN8O2 and a molecular weight of 570.67 g/mol. Its IUPAC name is 1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID146550159
Molecular FormulaC31H35FN8O2
Molecular Weight570.67 g/mol
Exact Mass570.29
IUPAC Name1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(-c3cnc4c(c3)CN(C)C4)nn2-c2ccccc2)C(c2ccnc(F)c2)C1
InChIInChI=1S/C31H35FN8O2/c1-20-29(22-13-23-16-38(2)18-26(23)34-15-22)37-40(24-7-5-4-6-8-24)30(20)36-31(41)35-27-19-39(11-12-42-3)17-25(27)21-9-10-33-28(32)14-21/h4-10,13-15,25,27H,11-12,16-19H2,1-3H3,(H2,35,36,41)
InChIKeyKRSJJDWNDRKUGH-UHFFFAOYSA-N
XLogP3.96
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea (CID 146550159) is 1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea is COCCN1CC(NC(=O)Nc2c(C)c(-c3cnc4c(c3)CN(C)C4)nn2-c2ccccc2)C(c2ccnc(F)c2)C1.
What is the InChIKey of 1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is KRSJJDWNDRKUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O2/c1-20-29(22-13-23-16-38(2)18-26(23)34-15-22)37-40(24-7-5-4-6-8-24)30(20)36-31(41)35-27-19-39(11-12-42-3)17-25(27)21-9-10-33-28(32)14-21/h4-10,13-15,25,27H,11-12,16-19H2,1-3H3,(H2,35,36,41).
What are the key properties of 1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea?
1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 570.67 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 146550159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).