N-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C19H20FN5O3 — CID 148825860

IUPACN-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(F)c(OC)n3)C2)cc1
InChIInChI=1S/C19H20FN5O3/c1-3-16(26)22-13-6-4-12(5-7-13)18(27)25-9-8-14(11-25)23-19-21-10-15(20)17(24-19)28-2/h3-7,10,14H,1,8-9,11H2,2H3,(H,22,26)(H,21,23,24)/t14-/m1/s1
InChIKeyOSRZLJBASCMYIV-CQSZACIVSA-N
MW385.40 g/mol
LogP2.08
Rot. Bonds6

About N-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 148825860) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID148825860
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC NameN-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(F)c(OC)n3)C2)cc1
InChIInChI=1S/C19H20FN5O3/c1-3-16(26)22-13-6-4-12(5-7-13)18(27)25-9-8-14(11-25)23-19-21-10-15(20)17(24-19)28-2/h3-7,10,14H,1,8-9,11H2,2H3,(H,22,26)(H,21,23,24)/t14-/m1/s1
InChIKeyOSRZLJBASCMYIV-CQSZACIVSA-N
XLogP2.08
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.08
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

2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
N-(2-(dimethylamino)ethyl)-2-fluoro-4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 24780352
4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11508924
N-(2-aminophenyl)-4-[[(6-methoxypyrimidin-4-yl)amino]methyl]benzamide
CID 22478730
N-(2-(dimethylamino)ethyl)-2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)benzamide
CID 23635674
US10894788, Example 138
CID 153314133
4-[[4-[(1R,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide
CID 155554413
4-[[4-(2-Methylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 156019902
N-[4-(3-methylbutylcarbamoyl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 57510046
US10343992, Example 214
CID 122590410
US10343992, Example 149
CID 122590424
US10343992, Example 91
CID 122590464

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 148825860) is N-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(F)c(OC)n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is OSRZLJBASCMYIV-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-3-16(26)22-13-6-4-12(5-7-13)18(27)25-9-8-14(11-25)23-19-21-10-15(20)17(24-19)28-2/h3-7,10,14H,1,8-9,11H2,2H3,(H,22,26)(H,21,23,24)/t14-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 385.40 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 148825860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).