1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea

C20H15BrF2N6O2 — CID 171409511

IUPAC1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(Br)cc1OC(F)F)c1nccnc1-c1ccc(C#N)cn1
InChIInChI=1S/C20H15BrF2N6O2/c1-11(17-18(26-7-6-25-17)15-4-2-12(9-24)10-27-15)28-20(30)29-14-5-3-13(21)8-16(14)31-19(22)23/h2-8,10-11,19H,1H3,(H2,28,29,30)/t11-/m0/s1
InChIKeyBZSPJPMDQJQAMX-NSHDSACASA-N
MW489.28 g/mol
LogP4.66
Rot. Bonds6

About 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea

1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea (PubChem CID 171409511) has the molecular formula C20H15BrF2N6O2 and a molecular weight of 489.28 g/mol. Its IUPAC name is 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea
PubChem CID171409511
Molecular FormulaC20H15BrF2N6O2
Molecular Weight489.28 g/mol
Exact Mass488.04
IUPAC Name1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc(Br)cc1OC(F)F)c1nccnc1-c1ccc(C#N)cn1
InChIInChI=1S/C20H15BrF2N6O2/c1-11(17-18(26-7-6-25-17)15-4-2-12(9-24)10-27-15)28-20(30)29-14-5-3-13(21)8-16(14)31-19(22)23/h2-8,10-11,19H,1H3,(H2,28,29,30)/t11-/m0/s1
InChIKeyBZSPJPMDQJQAMX-NSHDSACASA-N
XLogP4.66
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea with MolForge

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Related Compounds

1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 174221852
1-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3-[2-iodo-4-(trifluoromethyl)phenyl]urea
CID 171409333
N-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 155205059
1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea
CID 99703621
1-(4-bromo-2-chlorophenyl)-3-[2-(difluoromethoxy)-4-methylphenyl]urea
CID 1296841
N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide
CID 4855794
6-[3-[1-[[4,7-dichloro-6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]pyrazin-2-yl]pyridine-3-carbonitrile
CID 163298632
N-(4-bromo-2-ethylphenyl)-5-cyanopyridine-2-carboxamide
CID 81003561
1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 129375104
(2R)-2-(2-chloro-4-cyanophenoxy)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 9384005
2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107792135
1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409468

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea?
The IUPAC name of 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea (CID 171409511) is 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea.
What is the SMILES notation for 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea?
The canonical SMILES for 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea is C[C@H](NC(=O)Nc1ccc(Br)cc1OC(F)F)c1nccnc1-c1ccc(C#N)cn1.
What is the InChIKey of 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea?
The InChIKey is BZSPJPMDQJQAMX-NSHDSACASA-N. The full InChI is InChI=1S/C20H15BrF2N6O2/c1-11(17-18(26-7-6-25-17)15-4-2-12(9-24)10-27-15)28-20(30)29-14-5-3-13(21)8-16(14)31-19(22)23/h2-8,10-11,19H,1H3,(H2,28,29,30)/t11-/m0/s1.
What are the key properties of 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea?
1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea has a molecular weight of 489.28 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[(1S)-1-[3-(5-cyano-2-pyridinyl)pyrazin-2-yl]ethyl]urea is sourced from PubChem (CID 171409511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).