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

C22H27F2N7O2 — CID 71041482

IUPAC1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3cnn(C)c3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H27F2N7O2/c1-29-11-15(10-25-29)19-9-21(30(2)28-19)27-22(32)26-20-13-31(6-7-33-3)12-16(20)14-4-5-17(23)18(24)8-14/h4-5,8-11,16,20H,6-7,12-13H2,1-3H3,(H2,26,27,32)/t16-,20+/m0/s1
InChIKeyBAFCYQJCZIDPPO-OXJNMPFZSA-N
MW459.50 g/mol
LogP2.33
Rot. Bonds7

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea (PubChem CID 71041482) has the molecular formula C22H27F2N7O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
PubChem CID71041482
Molecular FormulaC22H27F2N7O2
Molecular Weight459.50 g/mol
Exact Mass459.22
IUPAC Name1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3cnn(C)c3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H27F2N7O2/c1-29-11-15(10-25-29)19-9-21(30(2)28-19)27-22(32)26-20-13-31(6-7-33-3)12-16(20)14-4-5-17(23)18(24)8-14/h4-5,8-11,16,20H,6-7,12-13H2,1-3H3,(H2,26,27,32)/t16-,20+/m0/s1
InChIKeyBAFCYQJCZIDPPO-OXJNMPFZSA-N
XLogP2.33
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea (CID 71041482) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3cnn(C)c3)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-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea?
The InChIKey is BAFCYQJCZIDPPO-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H27F2N7O2/c1-29-11-15(10-25-29)19-9-21(30(2)28-19)27-22(32)26-20-13-31(6-7-33-3)12-16(20)14-4-5-17(23)18(24)8-14/h4-5,8-11,16,20H,6-7,12-13H2,1-3H3,(H2,26,27,32)/t16-,20+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea?
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea has a molecular weight of 459.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[1-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 71041482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).