1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

C26H24ClFN6O4 — CID 130299611

IUPAC1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@H](CO)N(CC(=O)Nc1cccc(-c2ccncc2Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C26H24ClFN6O4/c1-15(14-35)33(23(37)13-34-21-8-3-2-5-18(21)25(32-34)26(29)38)12-22(36)31-20-7-4-6-17(24(20)28)16-9-10-30-11-19(16)27/h2-11,15,35H,12-14H2,1H3,(H2,29,38)(H,31,36)/t15-/m1/s1
InChIKeyKIDYTFIQRZXXSO-OAHLLOKOSA-N
MW538.97 g/mol
LogP2.84
Rot. Bonds9

About 1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299611) has the molecular formula C26H24ClFN6O4 and a molecular weight of 538.97 g/mol. Its IUPAC name is 1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299611
Molecular FormulaC26H24ClFN6O4
Molecular Weight538.97 g/mol
Exact Mass538.15
IUPAC Name1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@H](CO)N(CC(=O)Nc1cccc(-c2ccncc2Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C26H24ClFN6O4/c1-15(14-35)33(23(37)13-34-21-8-3-2-5-18(21)25(32-34)26(29)38)12-22(36)31-20-7-4-6-17(24(20)28)16-9-10-30-11-19(16)27/h2-11,15,35H,12-14H2,1H3,(H2,29,38)(H,31,36)/t15-/m1/s1
InChIKeyKIDYTFIQRZXXSO-OAHLLOKOSA-N
XLogP2.84
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.97
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299611) is 1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is C[C@H](CO)N(CC(=O)Nc1cccc(-c2ccncc2Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.
What is the InChIKey of 1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is KIDYTFIQRZXXSO-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24ClFN6O4/c1-15(14-35)33(23(37)13-34-21-8-3-2-5-18(21)25(32-34)26(29)38)12-22(36)31-20-7-4-6-17(24(20)28)16-9-10-30-11-19(16)27/h2-11,15,35H,12-14H2,1H3,(H2,29,38)(H,31,36)/t15-/m1/s1.
What are the key properties of 1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 538.97 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[3-(3-chloro-4-pyridinyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).