1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea

C29H37F2N5O4 — CID 71041287

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea
SMILESCCc1c(OCC(C)(C)O)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CCOC)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C29H37F2N5O4/c1-5-21-26(36(20-9-7-6-8-10-20)34-27(21)40-18-29(2,3)38)33-28(37)32-25-17-35(13-14-39-4)16-22(25)19-11-12-23(30)24(31)15-19/h6-12,15,22,25,38H,5,13-14,16-18H2,1-4H3,(H2,32,33,37)/t22-,25+/m0/s1
InChIKeyUSDOCUNDBYJMFZ-WIOPSUGQSA-N
MW557.64 g/mol
LogP4.10
Rot. Bonds11

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea (PubChem CID 71041287) has the molecular formula C29H37F2N5O4 and a molecular weight of 557.64 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea
PubChem CID71041287
Molecular FormulaC29H37F2N5O4
Molecular Weight557.64 g/mol
Exact Mass557.28
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea
SMILESCCc1c(OCC(C)(C)O)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CCOC)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C29H37F2N5O4/c1-5-21-26(36(20-9-7-6-8-10-20)34-27(21)40-18-29(2,3)38)33-28(37)32-25-17-35(13-14-39-4)16-22(25)19-11-12-23(30)24(31)15-19/h6-12,15,22,25,38H,5,13-14,16-18H2,1-4H3,(H2,32,33,37)/t22-,25+/m0/s1
InChIKeyUSDOCUNDBYJMFZ-WIOPSUGQSA-N
XLogP4.10
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea (CID 71041287) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea is CCc1c(OCC(C)(C)O)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CCOC)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea?
The InChIKey is USDOCUNDBYJMFZ-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H37F2N5O4/c1-5-21-26(36(20-9-7-6-8-10-20)34-27(21)40-18-29(2,3)38)33-28(37)32-25-17-35(13-14-39-4)16-22(25)19-11-12-23(30)24(31)15-19/h6-12,15,22,25,38H,5,13-14,16-18H2,1-4H3,(H2,32,33,37)/t22-,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea has a molecular weight of 557.64 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-ethyl-3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).