N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide

C23H29FN6O3 — CID 143855160

IUPACN-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CCCCC#N)c2c(F)cccc12)C(=O)N1CC(C(N)=O)C1
InChIInChI=1S/C23H29FN6O3/c1-23(2,3)19(22(33)29-12-14(13-29)20(26)31)27-21(32)17-15-8-7-9-16(24)18(15)30(28-17)11-6-4-5-10-25/h7-9,14,19H,4-6,11-13H2,1-3H3,(H2,26,31)(H,27,32)
InChIKeyQNLULBWOXZRYHB-UHFFFAOYSA-N
MW456.52 g/mol
LogP1.96
Rot. Bonds8

About N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide

N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide (PubChem CID 143855160) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide
PubChem CID143855160
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC NameN-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CCCCC#N)c2c(F)cccc12)C(=O)N1CC(C(N)=O)C1
InChIInChI=1S/C23H29FN6O3/c1-23(2,3)19(22(33)29-12-14(13-29)20(26)31)27-21(32)17-15-8-7-9-16(24)18(15)30(28-17)11-6-4-5-10-25/h7-9,14,19H,4-6,11-13H2,1-3H3,(H2,26,31)(H,27,32)
InChIKeyQNLULBWOXZRYHB-UHFFFAOYSA-N
XLogP1.96
TPSA134.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide?
The IUPAC name of N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide (CID 143855160) is N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide.
What is the SMILES notation for N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide?
The canonical SMILES for N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CCCCC#N)c2c(F)cccc12)C(=O)N1CC(C(N)=O)C1.
What is the InChIKey of N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide?
The InChIKey is QNLULBWOXZRYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-23(2,3)19(22(33)29-12-14(13-29)20(26)31)27-21(32)17-15-8-7-9-16(24)18(15)30(28-17)11-6-4-5-10-25/h7-9,14,19H,4-6,11-13H2,1-3H3,(H2,26,31)(H,27,32).
What are the key properties of N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide?
N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-carbamoylazetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-1-(4-cyanobutyl)-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 143855160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).