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

C24H27ClFN5O4 — CID 130299559

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C24H27ClFN5O4/c1-14(2)19(13-32)30(11-20(33)28-10-15-6-5-8-17(25)22(15)26)21(34)12-31-18-9-4-3-7-16(18)23(29-31)24(27)35/h3-9,14,19,32H,10-13H2,1-2H3,(H2,27,35)(H,28,33)/t19-/m0/s1
InChIKeyCGSQQZGTKUOEKB-IBGZPJMESA-N
MW503.96 g/mol
LogP2.09
Rot. Bonds10

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

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299559) has the molecular formula C24H27ClFN5O4 and a molecular weight of 503.96 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299559
Molecular FormulaC24H27ClFN5O4
Molecular Weight503.96 g/mol
Exact Mass503.17
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C24H27ClFN5O4/c1-14(2)19(13-32)30(11-20(33)28-10-15-6-5-8-17(25)22(15)26)21(34)12-31-18-9-4-3-7-16(18)23(29-31)24(27)35/h3-9,14,19,32H,10-13H2,1-2H3,(H2,27,35)(H,28,33)/t19-/m0/s1
InChIKeyCGSQQZGTKUOEKB-IBGZPJMESA-N
XLogP2.09
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 52.09
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]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299559) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is CC(C)[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is CGSQQZGTKUOEKB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27ClFN5O4/c1-14(2)19(13-32)30(11-20(33)28-10-15-6-5-8-17(25)22(15)26)21(34)12-31-18-9-4-3-7-16(18)23(29-31)24(27)35/h3-9,14,19,32H,10-13H2,1-2H3,(H2,27,35)(H,28,33)/t19-/m0/s1.
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 503.96 g/mol, XLogP of 2.09, 10 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]-[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).