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

C30H34F2N6O2 — CID 144628692

IUPAC3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(2-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CCC(c2ccc(F)c(F)c2)C1.Cc1ncccc1-c1nn(-c2ccccc2)c(NC(N)=O)c1C
InChIInChI=1S/C17H17N5O.C13H17F2NO/c1-11-15(14-9-6-10-19-12(14)2)21-22(16(11)20-17(18)23)13-7-4-3-5-8-13;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
InChIKeyNDNVZHAXRDSATK-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.44
Rot. Bonds7

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

3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(2-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (PubChem CID 144628692) 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-(2-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(2-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
PubChem CID144628692
Molecular FormulaC30H34F2N6O2
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Name3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(2-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1CCC(c2ccc(F)c(F)c2)C1.Cc1ncccc1-c1nn(-c2ccccc2)c(NC(N)=O)c1C
InChIInChI=1S/C17H17N5O.C13H17F2NO/c1-11-15(14-9-6-10-19-12(14)2)21-22(16(11)20-17(18)23)13-7-4-3-5-8-13;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
InChIKeyNDNVZHAXRDSATK-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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Related Compounds

3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(5-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
CID 144628696
3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;(4-phenyl-2-propan-2-yl-1,3-oxazol-5-yl)urea
CID 144629038
(3R)-3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine
CID 71040970
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[5-(hydroxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
CID 71041069
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
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 135226429
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-imidazo[1,2-a]pyridin-6-yl-4-methyl-1-phenylpyrazol-5-yl)urea
CID 135230467
5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid
CID 135226305
1-[3-(5-cyano-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 123770045
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-yl]urea
CID 165176153
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]thiourea
CID 89215714
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135230308

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(2-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(2-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (CID 144628692) is 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(2-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-(2-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(2-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is COCCN1CCC(c2ccc(F)c(F)c2)C1.Cc1ncccc1-c1nn(-c2ccccc2)c(NC(N)=O)c1C.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(2-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is NDNVZHAXRDSATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O.C13H17F2NO/c1-11-15(14-9-6-10-19-12(14)2)21-22(16(11)20-17(18)23)13-7-4-3-5-8-13;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-(2-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?
3-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidine;[4-methyl-3-(2-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-(2-methyl-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 144628692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).