3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea

C30H34F2N6O2 — CID 144628696

IUPAC3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CCC(c2ccc(F)c(F)c2)C1.Cc1cncc(-c2nn(-c3ccccc3)c(NC(N)=O)c2C)c1
InChIInChI=1S/C17H17N5O.C13H17F2NO/c1-11-8-13(10-19-9-11)15-12(2)16(20-17(18)23)22(21-15)14-6-4-3-5-7-14;1-17-7-6-16-5-4-11(9-16)10-2-3-12(14)13(15)8-10/h3-10H,1-2H3,(H3,18,20,23);2-3,8,11H,4-7,9H2,1H3
InChIKeyPFSJMDXWUHALSU-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.44
Rot. Bonds7

About 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea

3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (PubChem CID 144628696) has the molecular formula C30H34F2N6O2 and a molecular weight of 548.64 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
PubChem CID144628696
Molecular FormulaC30H34F2N6O2
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Name3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CCC(c2ccc(F)c(F)c2)C1.Cc1cncc(-c2nn(-c3ccccc3)c(NC(N)=O)c2C)c1
InChIInChI=1S/C17H17N5O.C13H17F2NO/c1-11-8-13(10-19-9-11)15-12(2)16(20-17(18)23)22(21-15)14-6-4-3-5-7-14;1-17-7-6-16-5-4-11(9-16)10-2-3-12(14)13(15)8-10/h3-10H,1-2H3,(H3,18,20,23);2-3,8,11H,4-7,9H2,1H3
InChIKeyPFSJMDXWUHALSU-UHFFFAOYSA-N
XLogP5.44
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (CID 144628696) is 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is COCCN1CCC(c2ccc(F)c(F)c2)C1.Cc1cncc(-c2nn(-c3ccccc3)c(NC(N)=O)c2C)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is PFSJMDXWUHALSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O.C13H17F2NO/c1-11-8-13(10-19-9-11)15-12(2)16(20-17(18)23)22(21-15)14-6-4-3-5-7-14;1-17-7-6-16-5-4-11(9-16)10-2-3-12(14)13(15)8-10/h3-10H,1-2H3,(H3,18,20,23);2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 548.64 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 144628696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).