(E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one

C25H21FN8O2 — CID 169163042

IUPAC(E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one
SMILESCn1cc(-c2ccc(/C(=C\N)C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4cc(F)ccc4o3)nc2)cn1
InChIInChI=1S/C25H21FN8O2/c1-33-12-15(11-31-33)14-2-4-18(28-10-14)17(9-27)25(35)34-7-6-19-22(30-13-29-19)23(34)24-32-20-8-16(26)3-5-21(20)36-24/h2-5,8-13,23H,6-7,27H2,1H3,(H,29,30)/b17-9+/t23-/m0/s1
InChIKeyTZKOCIQSBNWAKD-VAPFXODJSA-N
MW484.50 g/mol
LogP2.96
Rot. Bonds4

About (E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one

(E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one (PubChem CID 169163042) has the molecular formula C25H21FN8O2 and a molecular weight of 484.50 g/mol. Its IUPAC name is (E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one
PubChem CID169163042
Molecular FormulaC25H21FN8O2
Molecular Weight484.50 g/mol
Exact Mass484.18
IUPAC Name(E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one
SMILESCn1cc(-c2ccc(/C(=C\N)C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4cc(F)ccc4o3)nc2)cn1
InChIInChI=1S/C25H21FN8O2/c1-33-12-15(11-31-33)14-2-4-18(28-10-14)17(9-27)25(35)34-7-6-19-22(30-13-29-19)23(34)24-32-20-8-16(26)3-5-21(20)36-24/h2-5,8-13,23H,6-7,27H2,1H3,(H,29,30)/b17-9+/t23-/m0/s1
InChIKeyTZKOCIQSBNWAKD-VAPFXODJSA-N
XLogP2.96
TPSA131.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one with MolForge

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Related Compounds

1-[7-(3-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]ethane-1,2-dione
CID 10435552
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958771
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958772
1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-pyrazole-3-carboxamide
CID 15958811
1-(4-benzoylpiperazin-1-yl)-2-[7-(4-fluoropyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958855
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958869
1-[7-(5-aminopyrazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]ethane-1,2-dione
CID 15958872
N-(2,2-Difluoro-2-((2R)-piperidin-2-YL)ethyl)-2-(2-(1H-1,2,4-triazol-1-YL)benzyl)(1,3)oxazolo(4,5-C)pyridin-4-amine
CID 5287492
3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 60166171
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-[3-(dimethylaminomethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958868
5-[5-Benzyl-4-(2-Oxo-2-Pyrrolidin-1-Ylethyl)-1,3-Oxazol-2-Yl]-1-Ethyl-N-(Tetrahydro-2h-Pyran-4-Yl)-1h-Pyrazolo[3,4-B]pyridin-4-Amine
CID 46945866
(S)-1-(6-(furan-3-yl)-5-(3-methyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
CID 46225574

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one (CID 169163042) is (E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one is Cn1cc(-c2ccc(/C(=C\N)C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4cc(F)ccc4o3)nc2)cn1.
What is the InChIKey of (E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
The InChIKey is TZKOCIQSBNWAKD-VAPFXODJSA-N. The full InChI is InChI=1S/C25H21FN8O2/c1-33-12-15(11-31-33)14-2-4-18(28-10-14)17(9-27)25(35)34-7-6-19-22(30-13-29-19)23(34)24-32-20-8-16(26)3-5-21(20)36-24/h2-5,8-13,23H,6-7,27H2,1H3,(H,29,30)/b17-9+/t23-/m0/s1.
What are the key properties of (E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one?
(E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one has a molecular weight of 484.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-1-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 169163042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).