1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole

C28H27N9 — CID 56970721

IUPAC1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole
SMILESCn1nc(CN2CCC[C@@H](n3cc(-c4ccc5[nH]nc(-c6ccncc6)c5c4)nn3)C2)c2ccccc21
InChIInChI=1S/C28H27N9/c1-35-27-7-3-2-6-22(27)26(33-35)17-36-14-4-5-21(16-36)37-18-25(31-34-37)20-8-9-24-23(15-20)28(32-30-24)19-10-12-29-13-11-19/h2-3,6-13,15,18,21H,4-5,14,16-17H2,1H3,(H,30,32)/t21-/m1/s1
InChIKeyNQBAQVWJIWLGCJ-OAQYLSRUSA-N
MW489.59 g/mol
LogP4.61
Rot. Bonds5

About 1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole

1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole (PubChem CID 56970721) has the molecular formula C28H27N9 and a molecular weight of 489.59 g/mol. Its IUPAC name is 1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole.

Molecular Properties

Compound Name1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole
PubChem CID56970721
Molecular FormulaC28H27N9
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole
SMILESCn1nc(CN2CCC[C@@H](n3cc(-c4ccc5[nH]nc(-c6ccncc6)c5c4)nn3)C2)c2ccccc21
InChIInChI=1S/C28H27N9/c1-35-27-7-3-2-6-22(27)26(33-35)17-36-14-4-5-21(16-36)37-18-25(31-34-37)20-8-9-24-23(15-20)28(32-30-24)19-10-12-29-13-11-19/h2-3,6-13,15,18,21H,4-5,14,16-17H2,1H3,(H,30,32)/t21-/m1/s1
InChIKeyNQBAQVWJIWLGCJ-OAQYLSRUSA-N
XLogP4.61
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole?
The IUPAC name of 1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole (CID 56970721) is 1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole.
What is the SMILES notation for 1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole?
The canonical SMILES for 1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole is Cn1nc(CN2CCC[C@@H](n3cc(-c4ccc5[nH]nc(-c6ccncc6)c5c4)nn3)C2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole?
The InChIKey is NQBAQVWJIWLGCJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H27N9/c1-35-27-7-3-2-6-22(27)26(33-35)17-36-14-4-5-21(16-36)37-18-25(31-34-37)20-8-9-24-23(15-20)28(32-30-24)19-10-12-29-13-11-19/h2-3,6-13,15,18,21H,4-5,14,16-17H2,1H3,(H,30,32)/t21-/m1/s1.
What are the key properties of 1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole?
1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole has a molecular weight of 489.59 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(3R)-3-[4-(3-pyridin-4-yl-1H-indazol-5-yl)triazol-1-yl]piperidin-1-yl]methyl]indazole is sourced from PubChem (CID 56970721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).