1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea

C24H21F2N5O3 — CID 144869681

IUPAC1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea
SMILES[H]/N=C(\c1ccc(F)cc1)c1c(N)cc(NC(=O)N[C@@H](c2ccc(F)cc2)[C@H](O)C#C)nc1CO
InChIInChI=1S/C24H21F2N5O3/c1-2-19(33)23(14-5-9-16(26)10-6-14)31-24(34)30-20-11-17(27)21(18(12-32)29-20)22(28)13-3-7-15(25)8-4-13/h1,3-11,19,23,28,32-33H,12H2,(H4,27,29,30,31,34)/b28-22+/t19-,23+/m1/s1
InChIKeyPYGNTCWOHSVGKF-DNRMTDSPSA-N
MW465.46 g/mol
LogP2.71
Rot. Bonds7

About 1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea

1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea (PubChem CID 144869681) has the molecular formula C24H21F2N5O3 and a molecular weight of 465.46 g/mol. Its IUPAC name is 1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea.

Molecular Properties

Compound Name1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea
PubChem CID144869681
Molecular FormulaC24H21F2N5O3
Molecular Weight465.46 g/mol
Exact Mass465.16
IUPAC Name1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea
SMILES[H]/N=C(\c1ccc(F)cc1)c1c(N)cc(NC(=O)N[C@@H](c2ccc(F)cc2)[C@H](O)C#C)nc1CO
InChIInChI=1S/C24H21F2N5O3/c1-2-19(33)23(14-5-9-16(26)10-6-14)31-24(34)30-20-11-17(27)21(18(12-32)29-20)22(28)13-3-7-15(25)8-4-13/h1,3-11,19,23,28,32-33H,12H2,(H4,27,29,30,31,34)/b28-22+/t19-,23+/m1/s1
InChIKeyPYGNTCWOHSVGKF-DNRMTDSPSA-N
XLogP2.71
TPSA144.35 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate
CID 123261792
[4-amino-5-(4-fluorobenzenecarboximidoyl)-2-pyridinyl]urea
CID 134388543
methyl 4-amino-2-[(dimethylamino)methyl]-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidate
CID 144599335
1-[4-amino-5-[amino-(4-fluorophenyl)methyl]-6-formyl-2-pyridinyl]-3-(2-hydroxy-1-phenylpropyl)urea
CID 123405624
methyl 4-amino-6-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenylamino]-2-(trifluoromethyl)pyridine-3-carboximidate
CID 144599052
methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate
CID 123617962
1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118365184
1-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R,2S)-2-hydroxy-3-methyl-1-phenylbutyl]urea
CID 118365064
1-[(1R)-2,2-dimethyl-1-phenylpropyl]-3-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118184014
1-[3-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 122636820
methyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123695637
1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118365338

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea?
The IUPAC name of 1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea (CID 144869681) is 1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea.
What is the SMILES notation for 1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea?
The canonical SMILES for 1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea is [H]/N=C(\c1ccc(F)cc1)c1c(N)cc(NC(=O)N[C@@H](c2ccc(F)cc2)[C@H](O)C#C)nc1CO.
What is the InChIKey of 1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea?
The InChIKey is PYGNTCWOHSVGKF-DNRMTDSPSA-N. The full InChI is InChI=1S/C24H21F2N5O3/c1-2-19(33)23(14-5-9-16(26)10-6-14)31-24(34)30-20-11-17(27)21(18(12-32)29-20)22(28)13-3-7-15(25)8-4-13/h1,3-11,19,23,28,32-33H,12H2,(H4,27,29,30,31,34)/b28-22+/t19-,23+/m1/s1.
What are the key properties of 1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea?
1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea has a molecular weight of 465.46 g/mol, XLogP of 2.71, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea is sourced from PubChem (CID 144869681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).