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

C22H23ClFN5O4 — CID 130299770

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CCCO)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C22H23ClFN5O4/c23-16-7-3-5-14(20(16)24)11-26-18(31)12-28(9-4-10-30)19(32)13-29-17-8-2-1-6-15(17)21(27-29)22(25)33/h1-3,5-8,30H,4,9-13H2,(H2,25,33)(H,26,31)
InChIKeyKQBVPKAUZXITDR-UHFFFAOYSA-N
MW475.91 g/mol
LogP1.46
Rot. Bonds10

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

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299770) has the molecular formula C22H23ClFN5O4 and a molecular weight of 475.91 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299770
Molecular FormulaC22H23ClFN5O4
Molecular Weight475.91 g/mol
Exact Mass475.14
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CCCO)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C22H23ClFN5O4/c23-16-7-3-5-14(20(16)24)11-26-18(31)12-28(9-4-10-30)19(32)13-29-17-8-2-1-6-15(17)21(27-29)22(25)33/h1-3,5-8,30H,4,9-13H2,(H2,25,33)(H,26,31)
InChIKeyKQBVPKAUZXITDR-UHFFFAOYSA-N
XLogP1.46
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 51.46
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-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299770) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CCCO)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is KQBVPKAUZXITDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O4/c23-16-7-3-5-14(20(16)24)11-26-18(31)12-28(9-4-10-30)19(32)13-29-17-8-2-1-6-15(17)21(27-29)22(25)33/h1-3,5-8,30H,4,9-13H2,(H2,25,33)(H,26,31).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 475.91 g/mol, XLogP of 1.46, 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]-(3-hydroxypropyl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).