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

C25H22ClFN8O3 — CID 138631513

IUPAC1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridin-2-ylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Nc3ccccn3)cc12
InChIInChI=1S/C25H22ClFN8O3/c26-19-4-3-6-21(31-19)32-25(38)18-10-14(27)12-34(18)22(36)13-35-17-8-7-15(30-20-5-1-2-9-29-20)11-16(17)23(33-35)24(28)37/h1-9,11,14,18H,10,12-13H2,(H2,28,37)(H,29,30)(H,31,32,38)/t14-,18+/m1/s1
InChIKeyLFUNBKQFQLSAIR-KDOFPFPSSA-N
MW536.96 g/mol
LogP2.90
Rot. Bonds7

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

1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridin-2-ylamino)indazole-3-carboxamide (PubChem CID 138631513) has the molecular formula C25H22ClFN8O3 and a molecular weight of 536.96 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridin-2-ylamino)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridin-2-ylamino)indazole-3-carboxamide
PubChem CID138631513
Molecular FormulaC25H22ClFN8O3
Molecular Weight536.96 g/mol
Exact Mass536.15
IUPAC Name1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridin-2-ylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Nc3ccccn3)cc12
InChIInChI=1S/C25H22ClFN8O3/c26-19-4-3-6-21(31-19)32-25(38)18-10-14(27)12-34(18)22(36)13-35-17-8-7-15(30-20-5-1-2-9-29-20)11-16(17)23(33-35)24(28)37/h1-9,11,14,18H,10,12-13H2,(H2,28,37)(H,29,30)(H,31,32,38)/t14-,18+/m1/s1
InChIKeyLFUNBKQFQLSAIR-KDOFPFPSSA-N
XLogP2.90
TPSA148.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.96
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridin-2-ylamino)indazole-3-carboxamide with MolForge

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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-(pyridin-2-ylamino)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridin-2-ylamino)indazole-3-carboxamide (CID 138631513) is 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridin-2-ylamino)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-(pyridin-2-ylamino)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridin-2-ylamino)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Nc3ccccn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridin-2-ylamino)indazole-3-carboxamide?
The InChIKey is LFUNBKQFQLSAIR-KDOFPFPSSA-N. The full InChI is InChI=1S/C25H22ClFN8O3/c26-19-4-3-6-21(31-19)32-25(38)18-10-14(27)12-34(18)22(36)13-35-17-8-7-15(30-20-5-1-2-9-29-20)11-16(17)23(33-35)24(28)37/h1-9,11,14,18H,10,12-13H2,(H2,28,37)(H,29,30)(H,31,32,38)/t14-,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-(pyridin-2-ylamino)indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridin-2-ylamino)indazole-3-carboxamide has a molecular weight of 536.96 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-(pyridin-2-ylamino)indazole-3-carboxamide is sourced from PubChem (CID 138631513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).