(E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen

C21H22F2N6O — CID 169166684

IUPAC(E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen
SMILESC/N=C/C(C(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc2ccccc2n1)=C(\N)C(F)F.[H][H]
InChIInChI=1S/C21H20F2N6O.H2/c1-25-10-13(17(24)20(22)23)21(30)29-9-8-15-18(27-11-26-15)19(29)16-7-6-12-4-2-3-5-14(12)28-16;/h2-7,10-11,19-20H,8-9,24H2,1H3,(H,26,27);1H/b17-13+,25-10+;/t19-;/m0./s1
InChIKeyYEVZPCGWVMRKAN-TXXZAHRWSA-N
MW412.44 g/mol
LogP2.86
Rot. Bonds4

About (E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen

(E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen (PubChem CID 169166684) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is (E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen.

Molecular Properties

Compound Name(E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen
PubChem CID169166684
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name(E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen
SMILESC/N=C/C(C(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc2ccccc2n1)=C(\N)C(F)F.[H][H]
InChIInChI=1S/C21H20F2N6O.H2/c1-25-10-13(17(24)20(22)23)21(30)29-9-8-15-18(27-11-26-15)19(29)16-7-6-12-4-2-3-5-14(12)28-16;/h2-7,10-11,19-20H,8-9,24H2,1H3,(H,26,27);1H/b17-13+,25-10+;/t19-;/m0./s1
InChIKeyYEVZPCGWVMRKAN-TXXZAHRWSA-N
XLogP2.86
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-chloro-3-methylpyrazol-4-yl)-[(4S)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 176863140
[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169166458
[5-(1-methylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169166620
[4-(difluoromethyl)-2-pyridin-2-yl-1,3-oxazol-5-yl]-[(4S)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 176863164
[5-[1-(difluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazol-2-yl]-[(4S)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169166843
[2-(3,3-difluorocyclobutyl)-4-(difluoromethyl)-1,3-oxazol-5-yl]-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 176863156
[4-bromo-2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 176863190
[4-chloro-2-(2-hydroxypropan-2-yl)-1,3-oxazol-5-yl]-[(4S)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 169166479
2-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)quinoline
CID 169166664
3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(5-chloro-2-pyridinyl)prop-2-en-1-one
CID 174103374
(E)-3-amino-1-[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-(6-bromo-2-pyridinyl)prop-2-en-1-one
CID 169167706
methyl 4,5-dimethoxy-2-[[(4R)-4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 51974501

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen?
The IUPAC name of (E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen (CID 169166684) is (E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen.
What is the SMILES notation for (E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen?
The canonical SMILES for (E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen is C/N=C/C(C(=O)N1CCc2[nH]cnc2[C@@H]1c1ccc2ccccc2n1)=C(\N)C(F)F.[H][H].
What is the InChIKey of (E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen?
The InChIKey is YEVZPCGWVMRKAN-TXXZAHRWSA-N. The full InChI is InChI=1S/C21H20F2N6O.H2/c1-25-10-13(17(24)20(22)23)21(30)29-9-8-15-18(27-11-26-15)19(29)16-7-6-12-4-2-3-5-14(12)28-16;/h2-7,10-11,19-20H,8-9,24H2,1H3,(H,26,27);1H/b17-13+,25-10+;/t19-;/m0./s1.
What are the key properties of (E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen?
(E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen has a molecular weight of 412.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4,4-difluoro-2-(methyliminomethyl)-1-[(4R)-4-quinolin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]but-2-en-1-one;molecular hydrogen is sourced from PubChem (CID 169166684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).