[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

C28H31N9O — CID 135992248

IUPAC[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCC(c6ccn[nH]6)CC5)[nH]4)c3c2)c1C
InChIInChI=1S/C28H31N9O/c1-3-29-13-20-14-30-15-22(17(20)2)19-4-5-24-21(12-19)26(36-35-24)27-31-16-25(33-27)28(38)37-10-7-18(8-11-37)23-6-9-32-34-23/h4-6,9,12,14-16,18,29H,3,7-8,10-11,13H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)
InChIKeyGSGWGPQOQRQVJP-UHFFFAOYSA-N
MW509.62 g/mol
LogP4.18
Rot. Bonds7

About [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone

[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 135992248) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID135992248
Molecular FormulaC28H31N9O
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCC(c6ccn[nH]6)CC5)[nH]4)c3c2)c1C
InChIInChI=1S/C28H31N9O/c1-3-29-13-20-14-30-15-22(17(20)2)19-4-5-24-21(12-19)26(36-35-24)27-31-16-25(33-27)28(38)37-10-7-18(8-11-37)23-6-9-32-34-23/h4-6,9,12,14-16,18,29H,3,7-8,10-11,13H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)
InChIKeyGSGWGPQOQRQVJP-UHFFFAOYSA-N
XLogP4.18
TPSA131.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 135992248) is [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCC(c6ccn[nH]6)CC5)[nH]4)c3c2)c1C.
What is the InChIKey of [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is GSGWGPQOQRQVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O/c1-3-29-13-20-14-30-15-22(17(20)2)19-4-5-24-21(12-19)26(36-35-24)27-31-16-25(33-27)28(38)37-10-7-18(8-11-37)23-6-9-32-34-23/h4-6,9,12,14-16,18,29H,3,7-8,10-11,13H2,1-2H3,(H,31,33)(H,32,34)(H,35,36).
What are the key properties of [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone?
[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 509.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-(1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 135992248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).