1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

C29H31F2N7O3 — CID 90156953

IUPAC1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOC(C[C@@H]1CNC[C@H]1NC(=O)Nc1c(C)c(-c2cnc(=O)n(C)c2)nn1-c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C29H31F2N7O3/c1-17-26(20-14-33-29(40)37(2)16-20)36-38(21-7-5-4-6-8-21)27(17)35-28(39)34-24-15-32-13-19(24)12-25(41-3)18-9-10-22(30)23(31)11-18/h4-11,14,16,19,24-25,32H,12-13,15H2,1-3H3,(H2,34,35,39)/t19-,24-,25?/m1/s1
InChIKeyLQYZNULYMQZVEI-MBXNTFAVSA-N
MW563.61 g/mol
LogP3.71
Rot. Bonds8

About 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 90156953) has the molecular formula C29H31F2N7O3 and a molecular weight of 563.61 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID90156953
Molecular FormulaC29H31F2N7O3
Molecular Weight563.61 g/mol
Exact Mass563.25
IUPAC Name1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOC(C[C@@H]1CNC[C@H]1NC(=O)Nc1c(C)c(-c2cnc(=O)n(C)c2)nn1-c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C29H31F2N7O3/c1-17-26(20-14-33-29(40)37(2)16-20)36-38(21-7-5-4-6-8-21)27(17)35-28(39)34-24-15-32-13-19(24)12-25(41-3)18-9-10-22(30)23(31)11-18/h4-11,14,16,19,24-25,32H,12-13,15H2,1-3H3,(H2,34,35,39)/t19-,24-,25?/m1/s1
InChIKeyLQYZNULYMQZVEI-MBXNTFAVSA-N
XLogP3.71
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

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US10640495, Example I-344
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3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylurea
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US10323022, Example 456
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US10323022, Example 602
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US10323022, Example 133
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US10323022, Example 132
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US10323022, Example 90
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US10323022, Example 92
CID 71041075

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 90156953) is 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is COC(C[C@@H]1CNC[C@H]1NC(=O)Nc1c(C)c(-c2cnc(=O)n(C)c2)nn1-c1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is LQYZNULYMQZVEI-MBXNTFAVSA-N. The full InChI is InChI=1S/C29H31F2N7O3/c1-17-26(20-14-33-29(40)37(2)16-20)36-38(21-7-5-4-6-8-21)27(17)35-28(39)34-24-15-32-13-19(24)12-25(41-3)18-9-10-22(30)23(31)11-18/h4-11,14,16,19,24-25,32H,12-13,15H2,1-3H3,(H2,34,35,39)/t19-,24-,25?/m1/s1.
What are the key properties of 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 563.61 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-[2-(3,4-difluorophenyl)-2-methoxyethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-2-oxopyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 90156953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).