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

C32H35F2N5O4 — CID 71041384

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(4-methoxyphenyl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCc3ccc(OC)cc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C32H35F2N5O4/c1-21-30(39(24-7-5-4-6-8-24)37-31(21)43-20-22-9-12-25(42-3)13-10-22)36-32(40)35-29-19-38(15-16-41-2)18-26(29)23-11-14-27(33)28(34)17-23/h4-14,17,26,29H,15-16,18-20H2,1-3H3,(H2,35,36,40)/t26-,29+/m0/s1
InChIKeyFKZZNUYKARZKGZ-LITSAYRRSA-N
MW591.66 g/mol
LogP5.28
Rot. Bonds11

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(4-methoxyphenyl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 71041384) has the molecular formula C32H35F2N5O4 and a molecular weight of 591.66 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(4-methoxyphenyl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(4-methoxyphenyl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID71041384
Molecular FormulaC32H35F2N5O4
Molecular Weight591.66 g/mol
Exact Mass591.27
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(4-methoxyphenyl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OCc3ccc(OC)cc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C32H35F2N5O4/c1-21-30(39(24-7-5-4-6-8-24)37-31(21)43-20-22-9-12-25(42-3)13-10-22)36-32(40)35-29-19-38(15-16-41-2)18-26(29)23-11-14-27(33)28(34)17-23/h4-14,17,26,29H,15-16,18-20H2,1-3H3,(H2,35,36,40)/t26-,29+/m0/s1
InChIKeyFKZZNUYKARZKGZ-LITSAYRRSA-N
XLogP5.28
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 55.28
H-Bond Donors ≤ 52
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-[3-[(4-methoxyphenyl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(4-methoxyphenyl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 71041384) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(4-methoxyphenyl)methoxy]-4-methyl-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-[3-[(4-methoxyphenyl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(4-methoxyphenyl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCc3ccc(OC)cc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(4-methoxyphenyl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is FKZZNUYKARZKGZ-LITSAYRRSA-N. The full InChI is InChI=1S/C32H35F2N5O4/c1-21-30(39(24-7-5-4-6-8-24)37-31(21)43-20-22-9-12-25(42-3)13-10-22)36-32(40)35-29-19-38(15-16-41-2)18-26(29)23-11-14-27(33)28(34)17-23/h4-14,17,26,29H,15-16,18-20H2,1-3H3,(H2,35,36,40)/t26-,29+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(4-methoxyphenyl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-[(4-methoxyphenyl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 591.66 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 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-[3-[(4-methoxyphenyl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71041384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).