1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C28H27BrF2N6O2 — CID 118128544

IUPAC1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(Br)c(-c3ccccn3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H27BrF2N6O2/c1-39-14-13-36-16-20(18-10-11-21(30)22(31)15-18)24(17-36)33-28(38)34-27-25(29)26(23-9-5-6-12-32-23)35-37(27)19-7-3-2-4-8-19/h2-12,15,20,24H,13-14,16-17H2,1H3,(H2,33,34,38)/t20-,24+/m0/s1
InChIKeyVIOSCYVGXBCWSX-GBXCKJPGSA-N
MW597.46 g/mol
LogP5.21
Rot. Bonds8

About 1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 118128544) has the molecular formula C28H27BrF2N6O2 and a molecular weight of 597.46 g/mol. Its IUPAC name is 1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID118128544
Molecular FormulaC28H27BrF2N6O2
Molecular Weight597.46 g/mol
Exact Mass596.13
IUPAC Name1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(Br)c(-c3ccccn3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H27BrF2N6O2/c1-39-14-13-36-16-20(18-10-11-21(30)22(31)15-18)24(17-36)33-28(38)34-27-25(29)26(23-9-5-6-12-32-23)35-37(27)19-7-3-2-4-8-19/h2-12,15,20,24H,13-14,16-17H2,1H3,(H2,33,34,38)/t20-,24+/m0/s1
InChIKeyVIOSCYVGXBCWSX-GBXCKJPGSA-N
XLogP5.21
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.46
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 118128544) is 1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(Br)c(-c3ccccn3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is VIOSCYVGXBCWSX-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H27BrF2N6O2/c1-39-14-13-36-16-20(18-10-11-21(30)22(31)15-18)24(17-36)33-28(38)34-27-25(29)26(23-9-5-6-12-32-23)35-37(27)19-7-3-2-4-8-19/h2-12,15,20,24H,13-14,16-17H2,1H3,(H2,33,34,38)/t20-,24+/m0/s1.
What are the key properties of 1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 597.46 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-phenyl-3-pyridin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 118128544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).