N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide

C26H25Br2FN6O3 — CID 170538378

IUPACN-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Br)c(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)cc2C)c1Br
InChIInChI=1S/C26H25Br2FN6O3/c1-5-22(36)33-18-7-6-17(27)23(24(18)28)16-11-31-19(10-13(16)2)15(4)32-25-30-9-8-21(34-25)35-20(14(3)29)12-38-26(35)37/h5-11,14-15,20H,1,12H2,2-4H3,(H,33,36)(H,30,32,34)/t14-,15-,20+/m0/s1
InChIKeySCSFKNDMGXDQEC-AUSJPIAWSA-N
MW648.33 g/mol
LogP6.35
Rot. Bonds8

About N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide

N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide (PubChem CID 170538378) has the molecular formula C26H25Br2FN6O3 and a molecular weight of 648.33 g/mol. Its IUPAC name is N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide
PubChem CID170538378
Molecular FormulaC26H25Br2FN6O3
Molecular Weight648.33 g/mol
Exact Mass646.03
IUPAC NameN-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Br)c(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)cc2C)c1Br
InChIInChI=1S/C26H25Br2FN6O3/c1-5-22(36)33-18-7-6-17(27)23(24(18)28)16-11-31-19(10-13(16)2)15(4)32-25-30-9-8-21(34-25)35-20(14(3)29)12-38-26(35)37/h5-11,14-15,20H,1,12H2,2-4H3,(H,33,36)(H,30,32,34)/t14-,15-,20+/m0/s1
InChIKeySCSFKNDMGXDQEC-AUSJPIAWSA-N
XLogP6.35
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.33
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-bromo-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide
CID 170538357
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide
CID 170538301
2-amino-4-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]benzonitrile
CID 170538318
(4R)-3-[2-[1-[3-(4-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90452081
(4R)-3-[2-[[(1S)-1-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90451901
(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90454349
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90451953
4-propan-2-yl-3-[2-[[(1S)-1-pyridin-2-ylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 167003976
4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 122653128
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90454446
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415067
3-[2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90343304

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide?
The IUPAC name of N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide (CID 170538378) is N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Br)c(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)cc2C)c1Br.
What is the InChIKey of N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide?
The InChIKey is SCSFKNDMGXDQEC-AUSJPIAWSA-N. The full InChI is InChI=1S/C26H25Br2FN6O3/c1-5-22(36)33-18-7-6-17(27)23(24(18)28)16-11-31-19(10-13(16)2)15(4)32-25-30-9-8-21(34-25)35-20(14(3)29)12-38-26(35)37/h5-11,14-15,20H,1,12H2,2-4H3,(H,33,36)(H,30,32,34)/t14-,15-,20+/m0/s1.
What are the key properties of N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide?
N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide has a molecular weight of 648.33 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dibromo-3-[6-[(1S)-1-[[4-[(4R)-4-[(1S)-1-fluoroethyl]-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-4-methyl-3-pyridinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 170538378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).