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

C28H35BrCl2F2N6O2 — CID 118128916

IUPAC1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(Br)c(C3CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.Cl.Cl
InChIInChI=1S/C28H33BrF2N6O2.2ClH/c1-39-14-13-36-16-21(19-7-8-22(30)23(31)15-19)24(17-36)33-28(38)34-27-25(29)26(18-9-11-32-12-10-18)35-37(27)20-5-3-2-4-6-20;;/h2-8,15,18,21,24,32H,9-14,16-17H2,1H3,(H2,33,34,38);2*1H/t21-,24+;;/m0../s1
InChIKeyXJNPRHGKHXJJEQ-XPILPSHQSA-N
MW676.43 g/mol
LogP5.46
Rot. Bonds8

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

1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride (PubChem CID 118128916) has the molecular formula C28H35BrCl2F2N6O2 and a molecular weight of 676.43 g/mol. Its IUPAC name is 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride.

Molecular Properties

Compound Name1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride
PubChem CID118128916
Molecular FormulaC28H35BrCl2F2N6O2
Molecular Weight676.43 g/mol
Exact Mass674.13
IUPAC Name1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(Br)c(C3CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.Cl.Cl
InChIInChI=1S/C28H33BrF2N6O2.2ClH/c1-39-14-13-36-16-21(19-7-8-22(30)23(31)15-19)24(17-36)33-28(38)34-27-25(29)26(18-9-11-32-12-10-18)35-37(27)20-5-3-2-4-6-20;;/h2-8,15,18,21,24,32H,9-14,16-17H2,1H3,(H2,33,34,38);2*1H/t21-,24+;;/m0../s1
InChIKeyXJNPRHGKHXJJEQ-XPILPSHQSA-N
XLogP5.46
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.43
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride?
The IUPAC name of 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride (CID 118128916) is 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride.
What is the SMILES notation for 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride?
The canonical SMILES for 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride is COCCN1C[C@@H](NC(=O)Nc2c(Br)c(C3CCNCC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.Cl.Cl.
What is the InChIKey of 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride?
The InChIKey is XJNPRHGKHXJJEQ-XPILPSHQSA-N. The full InChI is InChI=1S/C28H33BrF2N6O2.2ClH/c1-39-14-13-36-16-21(19-7-8-22(30)23(31)15-19)24(17-36)33-28(38)34-27-25(29)26(18-9-11-32-12-10-18)35-37(27)20-5-3-2-4-6-20;;/h2-8,15,18,21,24,32H,9-14,16-17H2,1H3,(H2,33,34,38);2*1H/t21-,24+;;/m0../s1.
What are the key properties of 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride?
1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride has a molecular weight of 676.43 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-phenyl-3-piperidin-4-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;dihydrochloride is sourced from PubChem (CID 118128916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).