3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide

C23H25FN6O2 — CID 147793188

IUPAC3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide
SMILESCc1c(C(=CN)C(=O)Nc2ccc(C(=O)N3CC[C@@H](N(C)C)C3)cn2)ccc(C#N)c1F
InChIInChI=1S/C23H25FN6O2/c1-14-18(6-4-15(10-25)21(14)24)19(11-26)22(31)28-20-7-5-16(12-27-20)23(32)30-9-8-17(13-30)29(2)3/h4-7,11-12,17H,8-9,13,26H2,1-3H3,(H,27,28,31)/t17-/m1/s1
InChIKeyXWSVFQMTEQPQOZ-QGZVFWFLSA-N
MW436.49 g/mol
LogP2.12
Rot. Bonds5

About 3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide

3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide (PubChem CID 147793188) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide
PubChem CID147793188
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide
SMILESCc1c(C(=CN)C(=O)Nc2ccc(C(=O)N3CC[C@@H](N(C)C)C3)cn2)ccc(C#N)c1F
InChIInChI=1S/C23H25FN6O2/c1-14-18(6-4-15(10-25)21(14)24)19(11-26)22(31)28-20-7-5-16(12-27-20)23(32)30-9-8-17(13-30)29(2)3/h4-7,11-12,17H,8-9,13,26H2,1-3H3,(H,27,28,31)/t17-/m1/s1
InChIKeyXWSVFQMTEQPQOZ-QGZVFWFLSA-N
XLogP2.12
TPSA115.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone
CID 134405988
2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 126453381
[3-(diethylamino)pyrrolidin-1-yl]-[6-(methylamino)-3-pyridinyl]methanone
CID 63175158
[4-(dimethylamino)piperidin-1-yl]-[6-(propylamino)-3-pyridinyl]methanone
CID 62169915
4-[(2,6-difluorophenyl)methylamino]-6-[[5-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]methyl]pyridine-3-carboxamide
CID 58440353
(6-hydrazinyl-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62237527
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 55159465
N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylcyclopropanecarboxamide
CID 146637375
(3-amino-5-fluoro-4-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166231
[3-(dimethylamino)pyrrolidin-1-yl]-(5-hydrazinylpyrazin-2-yl)methanone
CID 107378243
2-[[2-amino-5-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-pyridinyl]methoxy]benzonitrile
CID 175246388

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of 3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide (CID 147793188) is 3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for 3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for 3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide is Cc1c(C(=CN)C(=O)Nc2ccc(C(=O)N3CC[C@@H](N(C)C)C3)cn2)ccc(C#N)c1F.
What is the InChIKey of 3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide?
The InChIKey is XWSVFQMTEQPQOZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-14-18(6-4-15(10-25)21(14)24)19(11-26)22(31)28-20-7-5-16(12-27-20)23(32)30-9-8-17(13-30)29(2)3/h4-7,11-12,17H,8-9,13,26H2,1-3H3,(H,27,28,31)/t17-/m1/s1.
What are the key properties of 3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide?
3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 436.49 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 147793188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).