N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde

C28H29ClF3N5O4S — CID 159467505

About N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde

N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159467505) has the molecular formula C28H29ClF3N5O4S and a molecular weight of 624.09 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159467505
• Molecular Formula: C28H29ClF3N5O4S
• Molecular Weight: 624.09 g/mol
• Exact Mass: 623.16
• IUPAC Name: N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: O=C(Nc1ccsc1C(=O)Nc1ccc(Cl)cn1)c1ccc(N2CCCC2)cc1OC1CCNCC1.O=CC(F)(F)F
• InChI: InChI=1S/C26H28ClN5O3S.C2HF3O/c27-17-3-6-23(29-16-17)31-26(34)24-21(9-14-36-24)30-25(33)20-5-4-18(32-12-1-2-13-32)15-22(20)35-19-7-10-28-11-8-19;3-2(4,5)1-6/h3-6,9,14-16,19,28H,1-2,7-8,10-13H2,(H,30,33)(H,29,31,34);1H
• InChIKey: LVJLFXCTMMOKJF-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.09
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde (CID 159467505) is N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde is O=C(Nc1ccsc1C(=O)Nc1ccc(Cl)cn1)c1ccc(N2CCCC2)cc1OC1CCNCC1.O=CC(F)(F)F.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is LVJLFXCTMMOKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3S.C2HF3O/c27-17-3-6-23(29-16-17)31-26(34)24-21(9-14-36-24)30-25(33)20-5-4-18(32-12-1-2-13-32)15-22(20)35-19-7-10-28-11-8-19;3-2(4,5)1-6/h3-6,9,14-16,19,28H,1-2,7-8,10-13H2,(H,30,33)(H,29,31,34);1H.

What are the key properties of N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde?

N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 624.09 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159467505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).