N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C36H47F5N6O7 — CID 163477527

IUPACN-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC1(C(=O)O)CCC1.CN(C(=O)C1(C)CCC1)[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.CN[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN3O2.C11H14FN3O.C6H10O2.C2HF3O2/c1-17(7-3-8-17)16(23)20(2)13-6-9-21(11-13)15(22)12-4-5-14(18)19-10-12;1-13-9-4-5-15(7-9)11(16)8-2-3-10(12)14-6-8;1-6(5(7)8)3-2-4-6;3-2(4,5)1(6)7/h4-5,10,13H,3,6-9,11H2,1-2H3;2-3,6,9,13H,4-5,7H2,1H3;2-4H2,1H3,(H,7,8);(H,6,7)/t13-;9-;;/m00../s1
InChIKeyUOCIHSJZYBYAFC-MNUGGERSSA-N
MW770.80 g/mol
LogP4.63
Rot. Bonds6

About N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid

N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 163477527) has the molecular formula C36H47F5N6O7 and a molecular weight of 770.80 g/mol. Its IUPAC name is N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID163477527
Molecular FormulaC36H47F5N6O7
Molecular Weight770.80 g/mol
Exact Mass770.34
IUPAC NameN-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC1(C(=O)O)CCC1.CN(C(=O)C1(C)CCC1)[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.CN[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN3O2.C11H14FN3O.C6H10O2.C2HF3O2/c1-17(7-3-8-17)16(23)20(2)13-6-9-21(11-13)15(22)12-4-5-14(18)19-10-12;1-13-9-4-5-15(7-9)11(16)8-2-3-10(12)14-6-8;1-6(5(7)8)3-2-4-6;3-2(4,5)1(6)7/h4-5,10,13H,3,6-9,11H2,1-2H3;2-3,6,9,13H,4-5,7H2,1H3;2-4H2,1H3,(H,7,8);(H,6,7)/t13-;9-;;/m00../s1
InChIKeyUOCIHSJZYBYAFC-MNUGGERSSA-N
XLogP4.63
TPSA173.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.80
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 163477527) is N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid is CC1(C(=O)O)CCC1.CN(C(=O)C1(C)CCC1)[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.CN[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UOCIHSJZYBYAFC-MNUGGERSSA-N. The full InChI is InChI=1S/C17H22FN3O2.C11H14FN3O.C6H10O2.C2HF3O2/c1-17(7-3-8-17)16(23)20(2)13-6-9-21(11-13)15(22)12-4-5-14(18)19-10-12;1-13-9-4-5-15(7-9)11(16)8-2-3-10(12)14-6-8;1-6(5(7)8)3-2-4-6;3-2(4,5)1(6)7/h4-5,10,13H,3,6-9,11H2,1-2H3;2-3,6,9,13H,4-5,7H2,1H3;2-4H2,1H3,(H,7,8);(H,6,7)/t13-;9-;;/m00../s1.
What are the key properties of N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 770.80 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N,1-dimethylcyclobutane-1-carboxamide;(6-fluoro-3-pyridinyl)-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;1-methylcyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163477527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).