N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

C26H27ClF3N5O5S — CID 68833063

About N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid

N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68833063) has the molecular formula C26H27ClF3N5O5S and a molecular weight of 614.05 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68833063
• Molecular Formula: C26H27ClF3N5O5S
• Molecular Weight: 614.05 g/mol
• Exact Mass: 613.14
• IUPAC Name: N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1ccc(C(=O)Nc2cscc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCNCC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26ClN5O3S.C2HF3O2/c1-30(2)16-4-5-18(21(11-16)33-17-7-9-26-10-8-17)23(31)28-20-14-34-13-19(20)24(32)29-22-6-3-15(25)12-27-22;3-2(4,5)1(6)7/h3-6,11-14,17,26H,7-10H2,1-2H3,(H,28,31)(H,27,29,32);(H,6,7)
• InChIKey: KCKMWPWFAKGOQJ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.05
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 68833063) is N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1ccc(C(=O)Nc2cscc2C(=O)Nc2ccc(Cl)cn2)c(OC2CCNCC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is KCKMWPWFAKGOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3S.C2HF3O2/c1-30(2)16-4-5-18(21(11-16)33-17-7-9-26-10-8-17)23(31)28-20-14-34-13-19(20)24(32)29-22-6-3-15(25)12-27-22;3-2(4,5)1(6)7/h3-6,11-14,17,26H,7-10H2,1-2H3,(H,28,31)(H,27,29,32);(H,6,7).

What are the key properties of N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid?

N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 614.05 g/mol, XLogP of 5.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-4-[[4-(dimethylamino)-2-piperidin-4-yloxybenzoyl]amino]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68833063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).