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

C25H22ClFN8O4 — CID 118323582

IUPAC1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)cn1
InChIInChI=1S/C25H22ClFN8O4/c1-39-25-29-9-14(10-30-25)13-5-6-17-16(7-13)22(23(28)37)33-35(17)12-21(36)34-11-15(27)8-18(34)24(38)32-20-4-2-3-19(26)31-20/h2-7,9-10,15,18H,8,11-12H2,1H3,(H2,28,37)(H,31,32,38)/t15-,18+/m1/s1
InChIKeyYIOXCNSFXATOSG-QAPCUYQASA-N
MW552.95 g/mol
LogP2.23
Rot. Bonds7

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

1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide (PubChem CID 118323582) has the molecular formula C25H22ClFN8O4 and a molecular weight of 552.95 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide
PubChem CID118323582
Molecular FormulaC25H22ClFN8O4
Molecular Weight552.95 g/mol
Exact Mass552.14
IUPAC Name1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide
SMILESCOc1ncc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)cn1
InChIInChI=1S/C25H22ClFN8O4/c1-39-25-29-9-14(10-30-25)13-5-6-17-16(7-13)22(23(28)37)33-35(17)12-21(36)34-11-15(27)8-18(34)24(38)32-20-4-2-3-19(26)31-20/h2-7,9-10,15,18H,8,11-12H2,1H3,(H2,28,37)(H,31,32,38)/t15-,18+/m1/s1
InChIKeyYIOXCNSFXATOSG-QAPCUYQASA-N
XLogP2.23
TPSA158.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.95
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide (CID 118323582) is 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide is COc1ncc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)cn1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide?
The InChIKey is YIOXCNSFXATOSG-QAPCUYQASA-N. The full InChI is InChI=1S/C25H22ClFN8O4/c1-39-25-29-9-14(10-30-25)13-5-6-17-16(7-13)22(23(28)37)33-35(17)12-21(36)34-11-15(27)8-18(34)24(38)32-20-4-2-3-19(26)31-20/h2-7,9-10,15,18H,8,11-12H2,1H3,(H2,28,37)(H,31,32,38)/t15-,18+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide has a molecular weight of 552.95 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indazole-3-carboxamide is sourced from PubChem (CID 118323582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).