N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C29H39F3N4O3 — CID 44526928

IUPACN-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)CNC(=O)c1cncc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H38N4O.C2HF3O2/c1-3-21(2)17-29-27(32)25-16-24(18-28-19-25)23-8-6-22(7-9-23)20-30-14-10-26(11-15-30)31-12-4-5-13-31;3-2(4,5)1(6)7/h6-9,16,18-19,21,26H,3-5,10-15,17,20H2,1-2H3,(H,29,32);(H,6,7)/t21-;/m0./s1
InChIKeyPHVGDCWRKNCQEX-BOXHHOBZSA-N
MW548.65 g/mol
LogP5.22
Rot. Bonds8

About N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526928) has the molecular formula C29H39F3N4O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44526928
Molecular FormulaC29H39F3N4O3
Molecular Weight548.65 g/mol
Exact Mass548.30
IUPAC NameN-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)CNC(=O)c1cncc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H38N4O.C2HF3O2/c1-3-21(2)17-29-27(32)25-16-24(18-28-19-25)23-8-6-22(7-9-23)20-30-14-10-26(11-15-30)31-12-4-5-13-31;3-2(4,5)1(6)7/h6-9,16,18-19,21,26H,3-5,10-15,17,20H2,1-2H3,(H,29,32);(H,6,7)/t21-;/m0./s1
InChIKeyPHVGDCWRKNCQEX-BOXHHOBZSA-N
XLogP5.22
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526928) is N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC[C@H](C)CNC(=O)c1cncc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PHVGDCWRKNCQEX-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H38N4O.C2HF3O2/c1-3-21(2)17-29-27(32)25-16-24(18-28-19-25)23-8-6-22(7-9-23)20-30-14-10-26(11-15-30)31-12-4-5-13-31;3-2(4,5)1(6)7/h6-9,16,18-19,21,26H,3-5,10-15,17,20H2,1-2H3,(H,29,32);(H,6,7)/t21-;/m0./s1.
What are the key properties of N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.65 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methylbutyl]-5-[4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).