N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine

C42H49F7N10O4 — CID 163440006

IUPACN-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(N[C@@H](C)c3ccc(C(F)(F)F)nc3)nc2)C1.C[C@H](N)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H24F3N5O2.C13H16FN3O2.C8H9F3N2/c1-13(15-4-6-18(25-10-15)21(22,23)24)27-19-7-5-16(11-26-19)20(31)29-9-8-17(12-29)28(3)14(2)30;1-9(18)16(2)11-5-6-17(8-11)13(19)10-3-4-12(14)15-7-10;1-5(12)6-2-3-7(13-4-6)8(9,10)11/h4-7,10-11,13,17H,8-9,12H2,1-3H3,(H,26,27);3-4,7,11H,5-6,8H2,1-2H3;2-5H,12H2,1H3/t13-,17-;11-;5-/m000/s1
InChIKeyAXRZJIYUTOGVAO-DZLLQQAMSA-N
MW890.91 g/mol
LogP6.39
Rot. Bonds8

About N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine

N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine (PubChem CID 163440006) has the molecular formula C42H49F7N10O4 and a molecular weight of 890.91 g/mol. Its IUPAC name is N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine.

Molecular Properties

Compound NameN-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine
PubChem CID163440006
Molecular FormulaC42H49F7N10O4
Molecular Weight890.91 g/mol
Exact Mass890.38
IUPAC NameN-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(N[C@@H](C)c3ccc(C(F)(F)F)nc3)nc2)C1.C[C@H](N)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H24F3N5O2.C13H16FN3O2.C8H9F3N2/c1-13(15-4-6-18(25-10-15)21(22,23)24)27-19-7-5-16(11-26-19)20(31)29-9-8-17(12-29)28(3)14(2)30;1-9(18)16(2)11-5-6-17(8-11)13(19)10-3-4-12(14)15-7-10;1-5(12)6-2-3-7(13-4-6)8(9,10)11/h4-7,10-11,13,17H,8-9,12H2,1-3H3,(H,26,27);3-4,7,11H,5-6,8H2,1-2H3;2-5H,12H2,1H3/t13-,17-;11-;5-/m000/s1
InChIKeyAXRZJIYUTOGVAO-DZLLQQAMSA-N
XLogP6.39
TPSA170.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.91
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine?
The IUPAC name of N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine (CID 163440006) is N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine.
What is the SMILES notation for N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine?
The canonical SMILES for N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine is CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(F)nc2)C1.CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(N[C@@H](C)c3ccc(C(F)(F)F)nc3)nc2)C1.C[C@H](N)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine?
The InChIKey is AXRZJIYUTOGVAO-DZLLQQAMSA-N. The full InChI is InChI=1S/C21H24F3N5O2.C13H16FN3O2.C8H9F3N2/c1-13(15-4-6-18(25-10-15)21(22,23)24)27-19-7-5-16(11-26-19)20(31)29-9-8-17(12-29)28(3)14(2)30;1-9(18)16(2)11-5-6-17(8-11)13(19)10-3-4-12(14)15-7-10;1-5(12)6-2-3-7(13-4-6)8(9,10)11/h4-7,10-11,13,17H,8-9,12H2,1-3H3,(H,26,27);3-4,7,11H,5-6,8H2,1-2H3;2-5H,12H2,1H3/t13-,17-;11-;5-/m000/s1.
What are the key properties of N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine?
N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine has a molecular weight of 890.91 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-3-yl]-N-methylacetamide;N-methyl-N-[(3S)-1-[6-[[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide;(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanamine is sourced from PubChem (CID 163440006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).