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

C24H21ClFN9O3 — CID 118322509

IUPAC1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C24H21ClFN9O3/c25-19-2-1-3-20(31-19)32-24(38)18-6-13(26)10-34(18)21(36)11-35-17-5-4-14(30-15-8-28-12-29-9-15)7-16(17)22(33-35)23(27)37/h1-5,7-9,12-13,18,30H,6,10-11H2,(H2,27,37)(H,31,32,38)/t13-,18+/m1/s1
InChIKeyHYNKZTKMOWBTPY-ACJLOTCBSA-N
MW537.94 g/mol
LogP2.29
Rot. Bonds7

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

1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indazole-3-carboxamide (PubChem CID 118322509) has the molecular formula C24H21ClFN9O3 and a molecular weight of 537.94 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indazole-3-carboxamide
PubChem CID118322509
Molecular FormulaC24H21ClFN9O3
Molecular Weight537.94 g/mol
Exact Mass537.14
IUPAC Name1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C24H21ClFN9O3/c25-19-2-1-3-20(31-19)32-24(38)18-6-13(26)10-34(18)21(36)11-35-17-5-4-14(30-15-8-28-12-29-9-15)7-16(17)22(33-35)23(27)37/h1-5,7-9,12-13,18,30H,6,10-11H2,(H2,27,37)(H,31,32,38)/t13-,18+/m1/s1
InChIKeyHYNKZTKMOWBTPY-ACJLOTCBSA-N
XLogP2.29
TPSA161.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.94
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(pyrimidin-5-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-(pyrimidin-5-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-(pyrimidin-5-ylamino)indazole-3-carboxamide (CID 118322509) is 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-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-(pyrimidin-5-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-(pyrimidin-5-ylamino)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indazole-3-carboxamide?
The InChIKey is HYNKZTKMOWBTPY-ACJLOTCBSA-N. The full InChI is InChI=1S/C24H21ClFN9O3/c25-19-2-1-3-20(31-19)32-24(38)18-6-13(26)10-34(18)21(36)11-35-17-5-4-14(30-15-8-28-12-29-9-15)7-16(17)22(33-35)23(27)37/h1-5,7-9,12-13,18,30H,6,10-11H2,(H2,27,37)(H,31,32,38)/t13-,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-(pyrimidin-5-ylamino)indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(6-chloro-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-5-ylamino)indazole-3-carboxamide has a molecular weight of 537.94 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 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-(pyrimidin-5-ylamino)indazole-3-carboxamide is sourced from PubChem (CID 118322509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).