5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide

C24H22ClF3N6O3 — CID 59496302

About 5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide

5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide (PubChem CID 59496302) has the molecular formula C24H22ClF3N6O3 and a molecular weight of 534.93 g/mol. Its IUPAC name is 5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
• PubChem CID: 59496302
• Molecular Formula: C24H22ClF3N6O3
• Molecular Weight: 534.93 g/mol
• Exact Mass: 534.14
• IUPAC Name: 5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
• SMILES: Nc1cncc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccc(Cl)cc4C(F)(F)F)cn3)CCOC2)c1
• InChI: InChI=1S/C24H22ClF3N6O3/c25-15-1-4-20(19(8-15)24(26,27)28)33-18-3-2-17(31-12-18)11-32-22(36)23(5-6-37-13-23)34-21(35)14-7-16(29)10-30-9-14/h1-4,7-10,12,33H,5-6,11,13,29H2,(H,32,36)(H,34,35)/t23-/m0/s1
• InChIKey: XZVDCRACHRVUSP-QHCPKHFHSA-N
• XLogP: 3.68
• TPSA: 131.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.93
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?

The IUPAC name of 5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide (CID 59496302) is 5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide is Nc1cncc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccc(Cl)cc4C(F)(F)F)cn3)CCOC2)c1.

What is the InChIKey of 5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?

The InChIKey is XZVDCRACHRVUSP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22ClF3N6O3/c25-15-1-4-20(19(8-15)24(26,27)28)33-18-3-2-17(31-12-18)11-32-22(36)23(5-6-37-13-23)34-21(35)14-7-16(29)10-30-9-14/h1-4,7-10,12,33H,5-6,11,13,29H2,(H,32,36)(H,34,35)/t23-/m0/s1.

What are the key properties of 5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide?

5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide has a molecular weight of 534.93 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59496302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).