1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea

C25H19F4N5O4 — CID 147615250

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea
SMILESO=C1NCc2c(Oc3ccc(O)c([C@@H]4[C@@H]5C[C@@]45NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3)ccnc2N1
InChIInChI=1S/C25H19F4N5O4/c26-17-3-1-11(7-15(17)25(27,28)29)32-23(37)34-24-9-16(24)20(24)13-8-12(2-4-18(13)35)38-19-5-6-30-21-14(19)10-31-22(36)33-21/h1-8,16,20,35H,9-10H2,(H2,32,34,37)(H2,30,31,33,36)/t16-,20+,24-/m0/s1
InChIKeyGCUDXMUHTAFMKG-GANZUKCXSA-N
MW529.45 g/mol
LogP5.05
Rot. Bonds5

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea (PubChem CID 147615250) has the molecular formula C25H19F4N5O4 and a molecular weight of 529.45 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea
PubChem CID147615250
Molecular FormulaC25H19F4N5O4
Molecular Weight529.45 g/mol
Exact Mass529.14
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea
SMILESO=C1NCc2c(Oc3ccc(O)c([C@@H]4[C@@H]5C[C@@]45NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3)ccnc2N1
InChIInChI=1S/C25H19F4N5O4/c26-17-3-1-11(7-15(17)25(27,28)29)32-23(37)34-24-9-16(24)20(24)13-8-12(2-4-18(13)35)38-19-5-6-30-21-14(19)10-31-22(36)33-21/h1-8,16,20,35H,9-10H2,(H2,32,34,37)(H2,30,31,33,36)/t16-,20+,24-/m0/s1
InChIKeyGCUDXMUHTAFMKG-GANZUKCXSA-N
XLogP5.05
TPSA124.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 55.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea with MolForge

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Related Compounds

1-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]urea
CID 129191989
1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 134350067
1-(3,4-dichlorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea
CID 129192131
1-(2,5-difluorophenyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea
CID 129191935
1-(4-chloro-2-pyridinyl)-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea
CID 129192111
1-cyclopropyl-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea
CID 130330655
1-[(1R,2S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclobutyl]-3-[4-methoxy-3-(trifluoromethyl)phenyl]urea
CID 162570273
5-[3-[(1S,2S,3S)-1-[(cyclohexylamino)methylamino]-2-bicyclo[1.1.0]butanyl]-4-hydroxyphenoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 129192112
1-[(1S,2R)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]cyclopropyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 163561145
5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline
CID 160978586
5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one
CID 157236663
ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate
CID 129189492

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea (CID 147615250) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea is O=C1NCc2c(Oc3ccc(O)c([C@@H]4[C@@H]5C[C@@]45NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3)ccnc2N1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea?
The InChIKey is GCUDXMUHTAFMKG-GANZUKCXSA-N. The full InChI is InChI=1S/C25H19F4N5O4/c26-17-3-1-11(7-15(17)25(27,28)29)32-23(37)34-24-9-16(24)20(24)13-8-12(2-4-18(13)35)38-19-5-6-30-21-14(19)10-31-22(36)33-21/h1-8,16,20,35H,9-10H2,(H2,32,34,37)(H2,30,31,33,36)/t16-,20+,24-/m0/s1.
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea has a molecular weight of 529.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(1S,2S,3S)-2-[2-hydroxy-5-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]urea is sourced from PubChem (CID 147615250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).