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

C27H18ClF5N8O3 — CID 118322934

IUPAC1-[2-[(2S,4R)-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C(F)(F)F)cc(Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C27H18ClF5N8O3/c28-20-6-14(27(31,32)33)7-22(37-20)38-26(44)19-8-15(29)11-40(19)23(42)12-41-18-3-1-13(5-17(18)24(39-41)25(34)43)2-4-21-35-9-16(30)10-36-21/h1,3,5-7,9-10,15,19H,8,11-12H2,(H2,34,43)(H,37,38,44)/t15-,19+/m1/s1
InChIKeyYVLVHAVZMQFECM-BEFAXECRSA-N
MW632.94 g/mol
LogP3.11
Rot. Bonds5

About 1-[2-[(2S,4R)-2-[[6-chloro-4-(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-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (PubChem CID 118322934) 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-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
PubChem CID118322934
Molecular FormulaC27H18ClF5N8O3
Molecular Weight632.94 g/mol
Exact Mass632.11
IUPAC Name1-[2-[(2S,4R)-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cc(C(F)(F)F)cc(Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C27H18ClF5N8O3/c28-20-6-14(27(31,32)33)7-22(37-20)38-26(44)19-8-15(29)11-40(19)23(42)12-41-18-3-1-13(5-17(18)24(39-41)25(34)43)2-4-21-35-9-16(30)10-36-21/h1,3,5-7,9-10,15,19H,8,11-12H2,(H2,34,43)(H,37,38,44)/t15-,19+/m1/s1
InChIKeyYVLVHAVZMQFECM-BEFAXECRSA-N
XLogP3.11
TPSA148.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.94
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[6-chloro-4-(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-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (CID 118322934) is 1-[2-[(2S,4R)-2-[[6-chloro-4-(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-4-(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-4-(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)Nc2cc(C(F)(F)F)cc(Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The InChIKey is YVLVHAVZMQFECM-BEFAXECRSA-N. The full InChI is InChI=1S/C27H18ClF5N8O3/c28-20-6-14(27(31,32)33)7-22(37-20)38-26(44)19-8-15(29)11-40(19)23(42)12-41-18-3-1-13(5-17(18)24(39-41)25(34)43)2-4-21-35-9-16(30)10-36-21/h1,3,5-7,9-10,15,19H,8,11-12H2,(H2,34,43)(H,37,38,44)/t15-,19+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[6-chloro-4-(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-4-(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-4-(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 118322934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).