6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide

C25H28N6O3 — CID 118663968

IUPAC6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide
SMILESC[C@H](N)c1cccc(-c2cc(C(=O)NC(C)(C)CO)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C25H28N6O3/c1-15(26)20-7-5-8-21(29-20)16-10-18(24(34)30-25(2,3)14-33)19-12-27-31(22(19)11-16)23-9-4-6-17(13-32)28-23/h4-12,15,32-33H,13-14,26H2,1-3H3,(H,30,34)/t15-/m0/s1
InChIKeyVVIJKZLQSVNDMM-HNNXBMFYSA-N
MW460.54 g/mol
LogP2.50
Rot. Bonds7

About 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide

6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide (PubChem CID 118663968) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide.

Molecular Properties

Compound Name6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide
PubChem CID118663968
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide
SMILESC[C@H](N)c1cccc(-c2cc(C(=O)NC(C)(C)CO)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C25H28N6O3/c1-15(26)20-7-5-8-21(29-20)16-10-18(24(34)30-25(2,3)14-33)19-12-27-31(22(19)11-16)23-9-4-6-17(13-32)28-23/h4-12,15,32-33H,13-14,26H2,1-3H3,(H,30,34)/t15-/m0/s1
InChIKeyVVIJKZLQSVNDMM-HNNXBMFYSA-N
XLogP2.50
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide?
The IUPAC name of 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide (CID 118663968) is 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide.
What is the SMILES notation for 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide?
The canonical SMILES for 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide is C[C@H](N)c1cccc(-c2cc(C(=O)NC(C)(C)CO)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide?
The InChIKey is VVIJKZLQSVNDMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-15(26)20-7-5-8-21(29-20)16-10-18(24(34)30-25(2,3)14-33)19-12-27-31(22(19)11-16)23-9-4-6-17(13-32)28-23/h4-12,15,32-33H,13-14,26H2,1-3H3,(H,30,34)/t15-/m0/s1.
What are the key properties of 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide?
6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 2.50, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(1S)-1-aminoethyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)-1-[6-(hydroxymethyl)-2-pyridinyl]indazole-4-carboxamide is sourced from PubChem (CID 118663968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).