1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

C22H23ClFN5O3 — CID 130299858

IUPAC1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C22H23ClFN5O3/c1-2-6-16(22(32)26-11-13-7-5-9-15(23)19(13)24)27-18(30)12-29-17-10-4-3-8-14(17)20(28-29)21(25)31/h3-5,7-10,16H,2,6,11-12H2,1H3,(H2,25,31)(H,26,32)(H,27,30)/t16-/m0/s1
InChIKeyLKAREFJUAQDUOU-INIZCTEOSA-N
MW459.91 g/mol
LogP2.53
Rot. Bonds9

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

1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299858) has the molecular formula C22H23ClFN5O3 and a molecular weight of 459.91 g/mol. Its IUPAC name is 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299858
Molecular FormulaC22H23ClFN5O3
Molecular Weight459.91 g/mol
Exact Mass459.15
IUPAC Name1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C22H23ClFN5O3/c1-2-6-16(22(32)26-11-13-7-5-9-15(23)19(13)24)27-18(30)12-29-17-10-4-3-8-14(17)20(28-29)21(25)31/h3-5,7-10,16H,2,6,11-12H2,1H3,(H2,25,31)(H,26,32)(H,27,30)/t16-/m0/s1
InChIKeyLKAREFJUAQDUOU-INIZCTEOSA-N
XLogP2.53
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299858) is 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is CCC[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is LKAREFJUAQDUOU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClFN5O3/c1-2-6-16(22(32)26-11-13-7-5-9-15(23)19(13)24)27-18(30)12-29-17-10-4-3-8-14(17)20(28-29)21(25)31/h3-5,7-10,16H,2,6,11-12H2,1H3,(H2,25,31)(H,26,32)(H,27,30)/t16-/m0/s1.
What are the key properties of 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).