3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole

C27H26FN7O2 — CID 171533685

IUPAC3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole
SMILESCc1cccc2c(-c3cccc4nn(C)c(F)c34)nn(-c3ccc(N4CC[C@@H]([N+](=O)[O-])C[C@H]4C)nc3)c12
InChIInChI=1S/C27H26FN7O2/c1-16-6-4-8-21-25(20-7-5-9-22-24(20)27(28)32(3)30-22)31-34(26(16)21)19-10-11-23(29-15-19)33-13-12-18(35(36)37)14-17(33)2/h4-11,15,17-18H,12-14H2,1-3H3/t17-,18-/m1/s1
InChIKeyQLNDKGJNJLUDRK-QZTJIDSGSA-N
MW499.55 g/mol
LogP5.06
Rot. Bonds4

About 3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole

3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole (PubChem CID 171533685) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole.

Molecular Properties

Compound Name3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole
PubChem CID171533685
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole
SMILESCc1cccc2c(-c3cccc4nn(C)c(F)c34)nn(-c3ccc(N4CC[C@@H]([N+](=O)[O-])C[C@H]4C)nc3)c12
InChIInChI=1S/C27H26FN7O2/c1-16-6-4-8-21-25(20-7-5-9-22-24(20)27(28)32(3)30-22)31-34(26(16)21)19-10-11-23(29-15-19)33-13-12-18(35(36)37)14-17(33)2/h4-11,15,17-18H,12-14H2,1-3H3/t17-,18-/m1/s1
InChIKeyQLNDKGJNJLUDRK-QZTJIDSGSA-N
XLogP5.06
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole?
The IUPAC name of 3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole (CID 171533685) is 3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole.
What is the SMILES notation for 3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole?
The canonical SMILES for 3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole is Cc1cccc2c(-c3cccc4nn(C)c(F)c34)nn(-c3ccc(N4CC[C@@H]([N+](=O)[O-])C[C@H]4C)nc3)c12.
What is the InChIKey of 3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole?
The InChIKey is QLNDKGJNJLUDRK-QZTJIDSGSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-16-6-4-8-21-25(20-7-5-9-22-24(20)27(28)32(3)30-22)31-34(26(16)21)19-10-11-23(29-15-19)33-13-12-18(35(36)37)14-17(33)2/h4-11,15,17-18H,12-14H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of 3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole?
3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole has a molecular weight of 499.55 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methylindazol-4-yl)-7-methyl-1-[6-[(2R,4R)-2-methyl-4-nitropiperidin-1-yl]-3-pyridinyl]indazole is sourced from PubChem (CID 171533685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).