1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide

C23H24ClFN6O5 — CID 130299940

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide
SMILESC[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(N)=O)ccc21
InChIInChI=1S/C23H24ClFN6O5/c1-12(11-32)30(9-18(33)28-8-14-3-2-4-16(24)20(14)25)19(34)10-31-17-6-5-13(22(26)35)7-15(17)21(29-31)23(27)36/h2-7,12,32H,8-11H2,1H3,(H2,26,35)(H2,27,36)(H,28,33)/t12-/m1/s1
InChIKeyPZOVMKLQWPWMPQ-GFCCVEGCSA-N
MW518.93 g/mol
LogP0.55
Rot. Bonds10

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide (PubChem CID 130299940) has the molecular formula C23H24ClFN6O5 and a molecular weight of 518.93 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide
PubChem CID130299940
Molecular FormulaC23H24ClFN6O5
Molecular Weight518.93 g/mol
Exact Mass518.15
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide
SMILESC[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(N)=O)ccc21
InChIInChI=1S/C23H24ClFN6O5/c1-12(11-32)30(9-18(33)28-8-14-3-2-4-16(24)20(14)25)19(34)10-31-17-6-5-13(22(26)35)7-15(17)21(29-31)23(27)36/h2-7,12,32H,8-11H2,1H3,(H2,26,35)(H2,27,36)(H,28,33)/t12-/m1/s1
InChIKeyPZOVMKLQWPWMPQ-GFCCVEGCSA-N
XLogP0.55
TPSA173.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.93
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide (CID 130299940) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide is C[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(C(N)=O)ccc21.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide?
The InChIKey is PZOVMKLQWPWMPQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H24ClFN6O5/c1-12(11-32)30(9-18(33)28-8-14-3-2-4-16(24)20(14)25)19(34)10-31-17-6-5-13(22(26)35)7-15(17)21(29-31)23(27)36/h2-7,12,32H,8-11H2,1H3,(H2,26,35)(H2,27,36)(H,28,33)/t12-/m1/s1.
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide has a molecular weight of 518.93 g/mol, XLogP of 0.55, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide is sourced from PubChem (CID 130299940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).