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

C22H26BrF2N7O2 — CID 71041019

IUPAC1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(Br)c(-c3cnn(C)c3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H26BrF2N7O2/c1-30-10-14(9-26-30)20-19(23)21(31(2)29-20)28-22(33)27-18-12-32(6-7-34-3)11-15(18)13-4-5-16(24)17(25)8-13/h4-5,8-10,15,18H,6-7,11-12H2,1-3H3,(H2,27,28,33)/t15-,18+/m0/s1
InChIKeyHHVDOMNQNZYXHD-MAUKXSAKSA-N
MW538.40 g/mol
LogP3.10
Rot. Bonds7

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

1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041019) has the molecular formula C22H26BrF2N7O2 and a molecular weight of 538.40 g/mol. Its IUPAC name is 1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71041019
Molecular FormulaC22H26BrF2N7O2
Molecular Weight538.40 g/mol
Exact Mass537.13
IUPAC Name1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(Br)c(-c3cnn(C)c3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H26BrF2N7O2/c1-30-10-14(9-26-30)20-19(23)21(31(2)29-20)28-22(33)27-18-12-32(6-7-34-3)11-15(18)13-4-5-16(24)17(25)8-13/h4-5,8-10,15,18H,6-7,11-12H2,1-3H3,(H2,27,28,33)/t15-,18+/m0/s1
InChIKeyHHVDOMNQNZYXHD-MAUKXSAKSA-N
XLogP3.10
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041019) is 1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-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-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-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(-c3cnn(C)c3)nn2C)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is HHVDOMNQNZYXHD-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H26BrF2N7O2/c1-30-10-14(9-26-30)20-19(23)21(31(2)29-20)28-22(33)27-18-12-32(6-7-34-3)11-15(18)13-4-5-16(24)17(25)8-13/h4-5,8-10,15,18H,6-7,11-12H2,1-3H3,(H2,27,28,33)/t15-,18+/m0/s1.
What are the key properties of 1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 538.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).