N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide

C27H27F3N4O4S — CID 134567072

About N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide

N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide (PubChem CID 134567072) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide
• PubChem CID: 134567072
• Molecular Formula: C27H27F3N4O4S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.17
• IUPAC Name: N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide
• SMILES: O=C(N[C@@H](O)c1ccsc1)c1ccc2[nH]nc(-c3ccc(OC4CCN(C[C@@H](O)C(F)(F)F)CC4)cc3)c2c1
• InChI: InChI=1S/C27H27F3N4O4S/c28-27(29,30)23(35)14-34-10-7-20(8-11-34)38-19-4-1-16(2-5-19)24-21-13-17(3-6-22(21)32-33-24)25(36)31-26(37)18-9-12-39-15-18/h1-6,9,12-13,15,20,23,26,35,37H,7-8,10-11,14H2,(H,31,36)(H,32,33)/t23-,26+/m1/s1
• InChIKey: CBHNUUDDQMNDCF-BVAGGSTKSA-N
• XLogP: 4.48
• TPSA: 110.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide?

The IUPAC name of N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide (CID 134567072) is N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide.

What is the SMILES notation for N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide?

The canonical SMILES for N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide is O=C(N[C@@H](O)c1ccsc1)c1ccc2[nH]nc(-c3ccc(OC4CCN(C[C@@H](O)C(F)(F)F)CC4)cc3)c2c1.

What is the InChIKey of N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide?

The InChIKey is CBHNUUDDQMNDCF-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c28-27(29,30)23(35)14-34-10-7-20(8-11-34)38-19-4-1-16(2-5-19)24-21-13-17(3-6-22(21)32-33-24)25(36)31-26(37)18-9-12-39-15-18/h1-6,9,12-13,15,20,23,26,35,37H,7-8,10-11,14H2,(H,31,36)(H,32,33)/t23-,26+/m1/s1.

What are the key properties of N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide?

N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide has a molecular weight of 560.60 g/mol, XLogP of 4.48, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-hydroxy(thiophen-3-yl)methyl]-3-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 134567072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).