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

C28H33F2N5O3 — CID 71014603

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C3CC(O)C3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H33F2N5O3/c1-17-26(19-12-21(36)13-19)33-35(20-6-4-3-5-7-20)27(17)32-28(37)31-25-16-34(10-11-38-2)15-22(25)18-8-9-23(29)24(30)14-18/h3-9,14,19,21-22,25,36H,10-13,15-16H2,1-2H3,(H2,31,32,37)/t19?,21?,22-,25+/m0/s1
InChIKeyIHDHYBRJLCDMFE-RBKKTASDSA-N
MW525.60 g/mol
LogP3.93
Rot. Bonds8

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea (PubChem CID 71014603) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea
PubChem CID71014603
Molecular FormulaC28H33F2N5O3
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C3CC(O)C3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H33F2N5O3/c1-17-26(19-12-21(36)13-19)33-35(20-6-4-3-5-7-20)27(17)32-28(37)31-25-16-34(10-11-38-2)15-22(25)18-8-9-23(29)24(30)14-18/h3-9,14,19,21-22,25,36H,10-13,15-16H2,1-2H3,(H2,31,32,37)/t19?,21?,22-,25+/m0/s1
InChIKeyIHDHYBRJLCDMFE-RBKKTASDSA-N
XLogP3.93
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.93
H-Bond Donors ≤ 53
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-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea (CID 71014603) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C3CC(O)C3)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-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The InChIKey is IHDHYBRJLCDMFE-RBKKTASDSA-N. The full InChI is InChI=1S/C28H33F2N5O3/c1-17-26(19-12-21(36)13-19)33-35(20-6-4-3-5-7-20)27(17)32-28(37)31-25-16-34(10-11-38-2)15-22(25)18-8-9-23(29)24(30)14-18/h3-9,14,19,21-22,25,36H,10-13,15-16H2,1-2H3,(H2,31,32,37)/t19?,21?,22-,25+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea has a molecular weight of 525.60 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 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-[5-(3-hydroxycyclobutyl)-4-methyl-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 71014603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).