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

C25H29F2N5O3 — CID 71041214

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccccc3OC)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H29F2N5O3/c1-31-24(13-21(30-31)17-6-4-5-7-23(17)35-3)29-25(33)28-22-15-32(10-11-34-2)14-18(22)16-8-9-19(26)20(27)12-16/h4-9,12-13,18,22H,10-11,14-15H2,1-3H3,(H2,28,29,33)/t18-,22+/m0/s1
InChIKeyVHOMJBLHSFUGIK-PGRDOPGGSA-N
MW485.54 g/mol
LogP3.61
Rot. Bonds8

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea (PubChem CID 71041214) has the molecular formula C25H29F2N5O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea
PubChem CID71041214
Molecular FormulaC25H29F2N5O3
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccccc3OC)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H29F2N5O3/c1-31-24(13-21(30-31)17-6-4-5-7-23(17)35-3)29-25(33)28-22-15-32(10-11-34-2)14-18(22)16-8-9-19(26)20(27)12-16/h4-9,12-13,18,22H,10-11,14-15H2,1-3H3,(H2,28,29,33)/t18-,22+/m0/s1
InChIKeyVHOMJBLHSFUGIK-PGRDOPGGSA-N
XLogP3.61
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea (CID 71041214) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccccc3OC)nn2C)[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-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea?
The InChIKey is VHOMJBLHSFUGIK-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H29F2N5O3/c1-31-24(13-21(30-31)17-6-4-5-7-23(17)35-3)29-25(33)28-22-15-32(10-11-34-2)14-18(22)16-8-9-19(26)20(27)12-16/h4-9,12-13,18,22H,10-11,14-15H2,1-3H3,(H2,28,29,33)/t18-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea has a molecular weight of 485.54 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-methoxyphenyl)-1-methylpyrazol-5-yl]urea is sourced from PubChem (CID 71041214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).