2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide

C35H44F3N7O3 — CID 44625598

About 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide

2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide (PubChem CID 44625598) has the molecular formula C35H44F3N7O3 and a molecular weight of 667.78 g/mol. Its IUPAC name is 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide
• PubChem CID: 44625598
• Molecular Formula: C35H44F3N7O3
• Molecular Weight: 667.78 g/mol
• Exact Mass: 667.35
• IUPAC Name: 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide
• SMILES: COc1ccccc1-c1ccc(C(=O)N(C)CC2CCN(C(C)C)CC2)c(N2CCCC(Nc3ccc(C(=O)C(F)(F)F)c(N)n3)C2)n1
• InChI: InChI=1S/C35H44F3N7O3/c1-22(2)44-18-15-23(16-19-44)20-43(3)34(47)27-11-13-28(25-9-5-6-10-29(25)48-4)41-33(27)45-17-7-8-24(21-45)40-30-14-12-26(32(39)42-30)31(46)35(36,37)38/h5-6,9-14,22-24H,7-8,15-21H2,1-4H3,(H3,39,40,42)
• InChIKey: QRRORLGKPKIGHF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.78
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide?

The IUPAC name of 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide (CID 44625598) is 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide is COc1ccccc1-c1ccc(C(=O)N(C)CC2CCN(C(C)C)CC2)c(N2CCCC(Nc3ccc(C(=O)C(F)(F)F)c(N)n3)C2)n1.

What is the InChIKey of 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide?

The InChIKey is QRRORLGKPKIGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N7O3/c1-22(2)44-18-15-23(16-19-44)20-43(3)34(47)27-11-13-28(25-9-5-6-10-29(25)48-4)41-33(27)45-17-7-8-24(21-45)40-30-14-12-26(32(39)42-30)31(46)35(36,37)38/h5-6,9-14,22-24H,7-8,15-21H2,1-4H3,(H3,39,40,42).

What are the key properties of 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide?

2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide has a molecular weight of 667.78 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-amino-5-(2,2,2-trifluoroacetyl)-2-pyridinyl]amino]piperidin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 44625598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).