6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide

C26H25F3N6O5 — CID 170965578

About 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide (PubChem CID 170965578) has the molecular formula C26H25F3N6O5 and a molecular weight of 558.52 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide
• PubChem CID: 170965578
• Molecular Formula: C26H25F3N6O5
• Molecular Weight: 558.52 g/mol
• Exact Mass: 558.18
• IUPAC Name: 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide
• SMILES: NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnn([C@H]3CCC34OCCO4)c2)c1OC(F)(F)F
• InChI: InChI=1S/C26H25F3N6O5/c27-26(28,29)40-22-16(15-11-32-35(13-15)20-6-7-25(20)38-8-9-39-25)2-1-3-18(22)33-19-10-21(31-12-17(19)23(30)36)34-24(37)14-4-5-14/h1-3,10-14,20H,4-9H2,(H2,30,36)(H2,31,33,34,37)/t20-/m0/s1
• InChIKey: JECRQXBXHLKYCC-FQEVSTJZSA-N
• XLogP: 4.11
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.52
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide?

The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide (CID 170965578) is 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide.

What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide?

The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide is NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnn([C@H]3CCC34OCCO4)c2)c1OC(F)(F)F.

What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide?

The InChIKey is JECRQXBXHLKYCC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25F3N6O5/c27-26(28,29)40-22-16(15-11-32-35(13-15)20-6-7-25(20)38-8-9-39-25)2-1-3-18(22)33-19-10-21(31-12-17(19)23(30)36)34-24(37)14-4-5-14/h1-3,10-14,20H,4-9H2,(H2,30,36)(H2,31,33,34,37)/t20-/m0/s1.

What are the key properties of 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide?

6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide has a molecular weight of 558.52 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-5,8-dioxaspiro[3.4]octan-3-yl]pyrazol-4-yl]-2-(trifluoromethoxy)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 170965578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).