2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide

C26H29FN4O2 — CID 92638550

IUPAC2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide
SMILESCCN(CCC(=O)N1CC[C@@H](c2cc(C(=O)NC)c3ccccc3n2)C1)c1ccc(F)cc1
InChIInChI=1S/C26H29FN4O2/c1-3-30(20-10-8-19(27)9-11-20)15-13-25(32)31-14-12-18(17-31)24-16-22(26(33)28-2)21-6-4-5-7-23(21)29-24/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,28,33)/t18-/m1/s1
InChIKeySTCZKCABDKSMGE-GOSISDBHSA-N
MW448.54 g/mol
LogP3.97
Rot. Bonds7

About 2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide

2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide (PubChem CID 92638550) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide
PubChem CID92638550
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide
SMILESCCN(CCC(=O)N1CC[C@@H](c2cc(C(=O)NC)c3ccccc3n2)C1)c1ccc(F)cc1
InChIInChI=1S/C26H29FN4O2/c1-3-30(20-10-8-19(27)9-11-20)15-13-25(32)31-14-12-18(17-31)24-16-22(26(33)28-2)21-6-4-5-7-23(21)29-24/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,28,33)/t18-/m1/s1
InChIKeySTCZKCABDKSMGE-GOSISDBHSA-N
XLogP3.97
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide
CID 110251577
2-[(3R)-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide
CID 92636941
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
CID 110251578
N,N-dimethyl-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92636928
2-[(3S)-1-[3-(4-methylpiperidin-1-yl)propanoyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide
CID 92638645
2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92636924
2-[(3R)-1-[2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
CID 92638758
2-[(3R)-1-[2-[methyl(pyridin-2-ylmethyl)amino]acetyl]pyrrolidin-3-yl]-N-propan-2-ylquinoline-4-carboxamide
CID 92637740
2-[1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidin-3-yl]quinoline-4-carboxamide
CID 110251475
6-cyclopropyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-N,1-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134803967
2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 95812944
2-[(3R)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92636929

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide (CID 92638550) is 2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide is CCN(CCC(=O)N1CC[C@@H](c2cc(C(=O)NC)c3ccccc3n2)C1)c1ccc(F)cc1.
What is the InChIKey of 2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is STCZKCABDKSMGE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-3-30(20-10-8-19(27)9-11-20)15-13-25(32)31-14-12-18(17-31)24-16-22(26(33)28-2)21-6-4-5-7-23(21)29-24/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,28,33)/t18-/m1/s1.
What are the key properties of 2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide?
2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[3-(N-ethyl-4-fluoroanilino)propanoyl]pyrrolidin-3-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 92638550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).