1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone

C31H34Cl2F3N7O2 — CID 44625680

IUPAC1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone
SMILESCC(C)N1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3Cl)nc2N2CCCC(Nc3ccc(C(=O)C(F)(F)F)c(N)n3)C2)CC1
InChIInChI=1S/C31H34Cl2F3N7O2/c1-18(2)41-12-14-42(15-13-41)30(45)23-7-9-25(21-6-5-19(32)16-24(21)33)39-29(23)43-11-3-4-20(17-43)38-26-10-8-22(28(37)40-26)27(44)31(34,35)36/h5-10,16,18,20H,3-4,11-15,17H2,1-2H3,(H3,37,38,40)
InChIKeyBGAZIEXENXWEDX-UHFFFAOYSA-N
MW664.56 g/mol
LogP6.02
Rot. Bonds7

About 1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone

1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone (PubChem CID 44625680) has the molecular formula C31H34Cl2F3N7O2 and a molecular weight of 664.56 g/mol. Its IUPAC name is 1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone
PubChem CID44625680
Molecular FormulaC31H34Cl2F3N7O2
Molecular Weight664.56 g/mol
Exact Mass663.21
IUPAC Name1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone
SMILESCC(C)N1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3Cl)nc2N2CCCC(Nc3ccc(C(=O)C(F)(F)F)c(N)n3)C2)CC1
InChIInChI=1S/C31H34Cl2F3N7O2/c1-18(2)41-12-14-42(15-13-41)30(45)23-7-9-25(21-6-5-19(32)16-24(21)33)39-29(23)43-11-3-4-20(17-43)38-26-10-8-22(28(37)40-26)27(44)31(34,35)36/h5-10,16,18,20H,3-4,11-15,17H2,1-2H3,(H3,37,38,40)
InChIKeyBGAZIEXENXWEDX-UHFFFAOYSA-N
XLogP6.02
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.56
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone (CID 44625680) is 1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone is CC(C)N1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3Cl)nc2N2CCCC(Nc3ccc(C(=O)C(F)(F)F)c(N)n3)C2)CC1.
What is the InChIKey of 1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?
The InChIKey is BGAZIEXENXWEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2F3N7O2/c1-18(2)41-12-14-42(15-13-41)30(45)23-7-9-25(21-6-5-19(32)16-24(21)33)39-29(23)43-11-3-4-20(17-43)38-26-10-8-22(28(37)40-26)27(44)31(34,35)36/h5-10,16,18,20H,3-4,11-15,17H2,1-2H3,(H3,37,38,40).
What are the key properties of 1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?
1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone has a molecular weight of 664.56 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-[[1-[6-(2,4-dichlorophenyl)-3-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 44625680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).