methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H24ClFN6O3 — CID 118697023

IUPACmethyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cc3c(N4CC(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)CC1
InChIInChI=1S/C24H24ClFN6O3/c1-35-24(34)30-6-4-15(5-7-30)17-8-21-22(28-14-29-32(21)13-17)31-11-18(12-31)23(33)27-10-16-2-3-19(25)9-20(16)26/h2-4,8-9,13-14,18H,5-7,10-12H2,1H3,(H,27,33)
InChIKeyUYBXXVFPEIHROA-UHFFFAOYSA-N
MW498.95 g/mol
LogP3.13
Rot. Bonds5

About methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118697023) has the molecular formula C24H24ClFN6O3 and a molecular weight of 498.95 g/mol. Its IUPAC name is methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118697023
Molecular FormulaC24H24ClFN6O3
Molecular Weight498.95 g/mol
Exact Mass498.16
IUPAC Namemethyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)N1CC=C(c2cc3c(N4CC(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)CC1
InChIInChI=1S/C24H24ClFN6O3/c1-35-24(34)30-6-4-15(5-7-30)17-8-21-22(28-14-29-32(21)13-17)31-11-18(12-31)23(33)27-10-16-2-3-19(25)9-20(16)26/h2-4,8-9,13-14,18H,5-7,10-12H2,1H3,(H,27,33)
InChIKeyUYBXXVFPEIHROA-UHFFFAOYSA-N
XLogP3.13
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118697023) is methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)N1CC=C(c2cc3c(N4CC(C(=O)NCc5ccc(Cl)cc5F)C4)ncnn3c2)CC1.
What is the InChIKey of methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UYBXXVFPEIHROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O3/c1-35-24(34)30-6-4-15(5-7-30)17-8-21-22(28-14-29-32(21)13-17)31-11-18(12-31)23(33)27-10-16-2-3-19(25)9-20(16)26/h2-4,8-9,13-14,18H,5-7,10-12H2,1H3,(H,27,33).
What are the key properties of methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 498.95 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-[(4-chloro-2-fluorophenyl)methylcarbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118697023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).