1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea

C17H22F3N5O2 — CID 178134720

IUPAC1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea
SMILESC[C@H](NC(=O)N=C(N)/C=C\Nc1ccnc(C(C)(O)C(F)(F)F)c1)C1CC1
InChIInChI=1S/C17H22F3N5O2/c1-10(11-3-4-11)24-15(26)25-14(21)6-8-22-12-5-7-23-13(9-12)16(2,27)17(18,19)20/h5-11,27H,3-4H2,1-2H3,(H,22,23)(H3,21,24,25,26)/b8-6-/t10-,16?/m0/s1
InChIKeyGXYCIKKIJAAZOC-QBPWWWJMSA-N
MW385.39 g/mol
LogP2.64
Rot. Bonds6

About 1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea

1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea (PubChem CID 178134720) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is 1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea.

Molecular Properties

Compound Name1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea
PubChem CID178134720
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC Name1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea
SMILESC[C@H](NC(=O)N=C(N)/C=C\Nc1ccnc(C(C)(O)C(F)(F)F)c1)C1CC1
InChIInChI=1S/C17H22F3N5O2/c1-10(11-3-4-11)24-15(26)25-14(21)6-8-22-12-5-7-23-13(9-12)16(2,27)17(18,19)20/h5-11,27H,3-4H2,1-2H3,(H,22,23)(H3,21,24,25,26)/b8-6-/t10-,16?/m0/s1
InChIKeyGXYCIKKIJAAZOC-QBPWWWJMSA-N
XLogP2.64
TPSA112.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea?
The IUPAC name of 1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea (CID 178134720) is 1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea.
What is the SMILES notation for 1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea?
The canonical SMILES for 1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea is C[C@H](NC(=O)N=C(N)/C=C\Nc1ccnc(C(C)(O)C(F)(F)F)c1)C1CC1.
What is the InChIKey of 1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea?
The InChIKey is GXYCIKKIJAAZOC-QBPWWWJMSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-10(11-3-4-11)24-15(26)25-14(21)6-8-22-12-5-7-23-13(9-12)16(2,27)17(18,19)20/h5-11,27H,3-4H2,1-2H3,(H,22,23)(H3,21,24,25,26)/b8-6-/t10-,16?/m0/s1.
What are the key properties of 1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea?
1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea has a molecular weight of 385.39 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-amino-3-[[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-4-pyridinyl]amino]prop-2-enylidene]-3-[(1S)-1-cyclopropylethyl]urea is sourced from PubChem (CID 178134720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).