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

C22H22ClF2N5O3 — CID 130299956

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CCCF)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C22H22ClF2N5O3/c23-16-7-3-5-14(20(16)25)11-27-18(31)12-29(10-4-9-24)19(32)13-30-17-8-2-1-6-15(17)21(28-30)22(26)33/h1-3,5-8H,4,9-13H2,(H2,26,33)(H,27,31)
InChIKeyKSFBSRFDKQTDRD-UHFFFAOYSA-N
MW477.90 g/mol
LogP2.43
Rot. Bonds10

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

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299956) has the molecular formula C22H22ClF2N5O3 and a molecular weight of 477.90 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299956
Molecular FormulaC22H22ClF2N5O3
Molecular Weight477.90 g/mol
Exact Mass477.14
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CCCF)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C22H22ClF2N5O3/c23-16-7-3-5-14(20(16)25)11-27-18(31)12-29(10-4-9-24)19(32)13-30-17-8-2-1-6-15(17)21(28-30)22(26)33/h1-3,5-8H,4,9-13H2,(H2,26,33)(H,27,31)
InChIKeyKSFBSRFDKQTDRD-UHFFFAOYSA-N
XLogP2.43
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299956) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CCCF)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is KSFBSRFDKQTDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O3/c23-16-7-3-5-14(20(16)25)11-27-18(31)12-29(10-4-9-24)19(32)13-30-17-8-2-1-6-15(17)21(28-30)22(26)33/h1-3,5-8H,4,9-13H2,(H2,26,33)(H,27,31).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 477.90 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).