1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea

C17H17F2N5O — CID 47066721

IUPAC1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea
SMILESN#Cc1cccnc1NCCNC(=O)NCCc1c(F)cccc1F
InChIInChI=1S/C17H17F2N5O/c18-14-4-1-5-15(19)13(14)6-8-23-17(25)24-10-9-22-16-12(11-20)3-2-7-21-16/h1-5,7H,6,8-10H2,(H,21,22)(H2,23,24,25)
InChIKeyZDMQRISHGOXXNI-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.19
Rot. Bonds7

About 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea

1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea (PubChem CID 47066721) has the molecular formula C17H17F2N5O and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea
PubChem CID47066721
Molecular FormulaC17H17F2N5O
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea
SMILESN#Cc1cccnc1NCCNC(=O)NCCc1c(F)cccc1F
InChIInChI=1S/C17H17F2N5O/c18-14-4-1-5-15(19)13(14)6-8-23-17(25)24-10-9-22-16-12(11-20)3-2-7-21-16/h1-5,7H,6,8-10H2,(H,21,22)(H2,23,24,25)
InChIKeyZDMQRISHGOXXNI-UHFFFAOYSA-N
XLogP2.19
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-difluorobenzamide
CID 60556332
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 47066717
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(3,3-diphenylpropyl)urea
CID 55770075
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea
CID 55793521
2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]benzamide
CID 46443949
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(1-cyclopropylethyl)urea
CID 47240884
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(2-fluorophenyl)sulfamoyl]benzamide
CID 55729837
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[6-(4-fluorophenoxy)-3-pyridinyl]urea
CID 55743637
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-1,4-thiazepane-4-carboxamide
CID 71940540
N-benzyl-3-[(3-cyano-2-pyridinyl)amino]propanamide
CID 133279511
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
CID 71923805
methyl 3-[(3-cyano-2-pyridinyl)amino]propanoate
CID 55028439

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea?
The IUPAC name of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea (CID 47066721) is 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea?
The canonical SMILES for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea is N#Cc1cccnc1NCCNC(=O)NCCc1c(F)cccc1F.
What is the InChIKey of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea?
The InChIKey is ZDMQRISHGOXXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O/c18-14-4-1-5-15(19)13(14)6-8-23-17(25)24-10-9-22-16-12(11-20)3-2-7-21-16/h1-5,7H,6,8-10H2,(H,21,22)(H2,23,24,25).
What are the key properties of 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea?
1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea has a molecular weight of 345.35 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-[2-(2,6-difluorophenyl)ethyl]urea is sourced from PubChem (CID 47066721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).