1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

C27H18ClF5N8O3 — CID 118322940

About 1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (PubChem CID 118322940) has the molecular formula C27H18ClF5N8O3 and a molecular weight of 632.94 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
• PubChem CID: 118322940
• Molecular Formula: C27H18ClF5N8O3
• Molecular Weight: 632.94 g/mol
• Exact Mass: 632.11
• IUPAC Name: 1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(C(F)(F)F)c(Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12
• InChI: InChI=1S/C27H18ClF5N8O3/c28-24-17(27(31,32)33)3-6-21(37-24)38-26(44)19-8-14(29)11-40(19)22(42)12-41-18-4-1-13(7-16(18)23(39-41)25(34)43)2-5-20-35-9-15(30)10-36-20/h1,3-4,6-7,9-10,14,19H,8,11-12H2,(H2,34,43)(H,37,38,44)/t14-,19+/m1/s1
• InChIKey: VMXQBJHEHHYIFH-KUHUBIRLSA-N
• XLogP: 3.11
• TPSA: 148.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.94
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (CID 118322940) is 1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(C(F)(F)F)c(Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12.

What is the InChIKey of 1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?

The InChIKey is VMXQBJHEHHYIFH-KUHUBIRLSA-N. The full InChI is InChI=1S/C27H18ClF5N8O3/c28-24-17(27(31,32)33)3-6-21(37-24)38-26(44)19-8-14(29)11-40(19)22(42)12-41-18-4-1-13(7-16(18)23(39-41)25(34)43)2-5-20-35-9-15(30)10-36-20/h1,3-4,6-7,9-10,14,19H,8,11-12H2,(H2,34,43)(H,37,38,44)/t14-,19+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?

1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide has a molecular weight of 632.94 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118322940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).