1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

C27H27FN6O4 — CID 130299989

IUPAC1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCc1cccnc1-c1cccc(NC(=O)CN(C(=O)Cn2nc(C(N)=O)c3ccccc32)[C@H](C)CO)c1F
InChIInChI=1S/C27H27FN6O4/c1-16-7-6-12-30-25(16)19-9-5-10-20(24(19)28)31-22(36)13-33(17(2)15-35)23(37)14-34-21-11-4-3-8-18(21)26(32-34)27(29)38/h3-12,17,35H,13-15H2,1-2H3,(H2,29,38)(H,31,36)/t17-/m1/s1
InChIKeyFLHSEMPVGIZCHX-QGZVFWFLSA-N
MW518.55 g/mol
LogP2.49
Rot. Bonds9

About 1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299989) has the molecular formula C27H27FN6O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is 1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299989
Molecular FormulaC27H27FN6O4
Molecular Weight518.55 g/mol
Exact Mass518.21
IUPAC Name1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCc1cccnc1-c1cccc(NC(=O)CN(C(=O)Cn2nc(C(N)=O)c3ccccc32)[C@H](C)CO)c1F
InChIInChI=1S/C27H27FN6O4/c1-16-7-6-12-30-25(16)19-9-5-10-20(24(19)28)31-22(36)13-33(17(2)15-35)23(37)14-34-21-11-4-3-8-18(21)26(32-34)27(29)38/h3-12,17,35H,13-15H2,1-2H3,(H2,29,38)(H,31,36)/t17-/m1/s1
InChIKeyFLHSEMPVGIZCHX-QGZVFWFLSA-N
XLogP2.49
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299989) is 1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is Cc1cccnc1-c1cccc(NC(=O)CN(C(=O)Cn2nc(C(N)=O)c3ccccc32)[C@H](C)CO)c1F.
What is the InChIKey of 1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is FLHSEMPVGIZCHX-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27FN6O4/c1-16-7-6-12-30-25(16)19-9-5-10-20(24(19)28)31-22(36)13-33(17(2)15-35)23(37)14-34-21-11-4-3-8-18(21)26(32-34)27(29)38/h3-12,17,35H,13-15H2,1-2H3,(H2,29,38)(H,31,36)/t17-/m1/s1.
What are the key properties of 1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 518.55 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[2-fluoro-3-(3-methyl-2-pyridinyl)anilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).