1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide

C24H25ClFN5O4 — CID 130299781

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC1(O)CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1
InChIInChI=1S/C24H25ClFN5O4/c1-24(35)9-15(10-24)30(12-19(32)28-11-14-5-4-7-17(25)21(14)26)20(33)13-31-18-8-3-2-6-16(18)22(29-31)23(27)34/h2-8,15,35H,9-13H2,1H3,(H2,27,34)(H,28,32)
InChIKeyZWIJNDMPGRGUDA-UHFFFAOYSA-N
MW501.95 g/mol
LogP1.99
Rot. Bonds8

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299781) has the molecular formula C24H25ClFN5O4 and a molecular weight of 501.95 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299781
Molecular FormulaC24H25ClFN5O4
Molecular Weight501.95 g/mol
Exact Mass501.16
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC1(O)CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1
InChIInChI=1S/C24H25ClFN5O4/c1-24(35)9-15(10-24)30(12-19(32)28-11-14-5-4-7-17(25)21(14)26)20(33)13-31-18-8-3-2-6-16(18)22(29-31)23(27)34/h2-8,15,35H,9-13H2,1H3,(H2,27,34)(H,28,32)
InChIKeyZWIJNDMPGRGUDA-UHFFFAOYSA-N
XLogP1.99
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299781) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide is CC1(O)CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is ZWIJNDMPGRGUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O4/c1-24(35)9-15(10-24)30(12-19(32)28-11-14-5-4-7-17(25)21(14)26)20(33)13-31-18-8-3-2-6-16(18)22(29-31)23(27)34/h2-8,15,35H,9-13H2,1H3,(H2,27,34)(H,28,32).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 501.95 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxy-3-methylcyclobutyl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).