1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C27H22F2N8O3 — CID 135221670

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cnc4ccnn4c3)c2F)c2ccccc12
InChIInChI=1S/C27H22F2N8O3/c28-16-10-21(35(13-16)23(38)14-36-20-7-2-1-4-18(20)25(34-36)26(30)39)27(40)33-19-6-3-5-17(24(19)29)15-11-31-22-8-9-32-37(22)12-15/h1-9,11-12,16,21H,10,13-14H2,(H2,30,39)(H,33,40)/t16-,21+/m1/s1
InChIKeySMQCHIMETRCDTJ-IERDGZPVSA-N
MW544.52 g/mol
LogP2.56
Rot. Bonds6

About 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221670) has the molecular formula C27H22F2N8O3 and a molecular weight of 544.52 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID135221670
Molecular FormulaC27H22F2N8O3
Molecular Weight544.52 g/mol
Exact Mass544.18
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cnc4ccnn4c3)c2F)c2ccccc12
InChIInChI=1S/C27H22F2N8O3/c28-16-10-21(35(13-16)23(38)14-36-20-7-2-1-4-18(20)25(34-36)26(30)39)27(40)33-19-6-3-5-17(24(19)29)15-11-31-22-8-9-32-37(22)12-15/h1-9,11-12,16,21H,10,13-14H2,(H2,30,39)(H,33,40)/t16-,21+/m1/s1
InChIKeySMQCHIMETRCDTJ-IERDGZPVSA-N
XLogP2.56
TPSA140.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221670) is 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cnc4ccnn4c3)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is SMQCHIMETRCDTJ-IERDGZPVSA-N. The full InChI is InChI=1S/C27H22F2N8O3/c28-16-10-21(35(13-16)23(38)14-36-20-7-2-1-4-18(20)25(34-36)26(30)39)27(40)33-19-6-3-5-17(24(19)29)15-11-31-22-8-9-32-37(22)12-15/h1-9,11-12,16,21H,10,13-14H2,(H2,30,39)(H,33,40)/t16-,21+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 544.52 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).