5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

C26H33ClFN7O4 — CID 130299557

IUPAC5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@H](CO)N(CC(=O)N[C@H](CCN(C)C)c1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(N)ccc21
InChIInChI=1S/C26H33ClFN7O4/c1-15(14-36)34(23(38)13-35-21-8-7-16(29)11-18(21)25(32-35)26(30)39)12-22(37)31-20(9-10-33(2)3)17-5-4-6-19(27)24(17)28/h4-8,11,15,20,36H,9-10,12-14,29H2,1-3H3,(H2,30,39)(H,31,37)/t15-,20-/m1/s1
InChIKeyVFSGUUUTDADGGR-FOIQADDNSA-N
MW562.05 g/mol
LogP1.53
Rot. Bonds12

About 5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299557) has the molecular formula C26H33ClFN7O4 and a molecular weight of 562.05 g/mol. Its IUPAC name is 5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299557
Molecular FormulaC26H33ClFN7O4
Molecular Weight562.05 g/mol
Exact Mass561.23
IUPAC Name5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@H](CO)N(CC(=O)N[C@H](CCN(C)C)c1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(N)ccc21
InChIInChI=1S/C26H33ClFN7O4/c1-15(14-36)34(23(38)13-35-21-8-7-16(29)11-18(21)25(32-35)26(30)39)12-22(37)31-20(9-10-33(2)3)17-5-4-6-19(27)24(17)28/h4-8,11,15,20,36H,9-10,12-14,29H2,1-3H3,(H2,30,39)(H,31,37)/t15-,20-/m1/s1
InChIKeyVFSGUUUTDADGGR-FOIQADDNSA-N
XLogP1.53
TPSA159.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.05
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299557) is 5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is C[C@H](CO)N(CC(=O)N[C@H](CCN(C)C)c1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(N)ccc21.
What is the InChIKey of 5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is VFSGUUUTDADGGR-FOIQADDNSA-N. The full InChI is InChI=1S/C26H33ClFN7O4/c1-15(14-36)34(23(38)13-35-21-8-7-16(29)11-18(21)25(32-35)26(30)39)12-22(37)31-20(9-10-33(2)3)17-5-4-6-19(27)24(17)28/h4-8,11,15,20,36H,9-10,12-14,29H2,1-3H3,(H2,30,39)(H,31,37)/t15-,20-/m1/s1.
What are the key properties of 5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 562.05 g/mol, XLogP of 1.53, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-[[2-[[(1R)-1-(3-chloro-2-fluorophenyl)-3-(dimethylamino)propyl]amino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).