6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C40H41F6N7O5 — CID 86705957

IUPAC6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@@H]1CCN(Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H40F3N7O3.C2HF3O2/c1-25(49)44-30-14-18-47(24-30)23-29-9-6-10-34(45-29)37(51)46-33-12-11-31(48-16-3-2-4-17-48)21-32(33)35-20-27(13-15-42-35)36(50)43-22-26-7-5-8-28(19-26)38(39,40)41;3-2(4,5)1(6)7/h5-13,15,19-21,30H,2-4,14,16-18,22-24H2,1H3,(H,43,50)(H,44,49)(H,46,51);(H,6,7)/t30-;/m1./s1
InChIKeyBUIKTUCCKGVXIF-VNUFCWELSA-N
MW813.80 g/mol
LogP6.68
Rot. Bonds10

About 6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86705957) has the molecular formula C40H41F6N7O5 and a molecular weight of 813.80 g/mol. Its IUPAC name is 6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86705957
Molecular FormulaC40H41F6N7O5
Molecular Weight813.80 g/mol
Exact Mass813.31
IUPAC Name6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@@H]1CCN(Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H40F3N7O3.C2HF3O2/c1-25(49)44-30-14-18-47(24-30)23-29-9-6-10-34(45-29)37(51)46-33-12-11-31(48-16-3-2-4-17-48)21-32(33)35-20-27(13-15-42-35)36(50)43-22-26-7-5-8-28(19-26)38(39,40)41;3-2(4,5)1(6)7/h5-13,15,19-21,30H,2-4,14,16-18,22-24H2,1H3,(H,43,50)(H,44,49)(H,46,51);(H,6,7)/t30-;/m1./s1
InChIKeyBUIKTUCCKGVXIF-VNUFCWELSA-N
XLogP6.68
TPSA156.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.80
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 86705957) is 6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N[C@@H]1CCN(Cc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)n2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BUIKTUCCKGVXIF-VNUFCWELSA-N. The full InChI is InChI=1S/C38H40F3N7O3.C2HF3O2/c1-25(49)44-30-14-18-47(24-30)23-29-9-6-10-34(45-29)37(51)46-33-12-11-31(48-16-3-2-4-17-48)21-32(33)35-20-27(13-15-42-35)36(50)43-22-26-7-5-8-28(19-26)38(39,40)41;3-2(4,5)1(6)7/h5-13,15,19-21,30H,2-4,14,16-18,22-24H2,1H3,(H,43,50)(H,44,49)(H,46,51);(H,6,7)/t30-;/m1./s1.
What are the key properties of 6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 813.80 g/mol, XLogP of 6.68, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86705957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).