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

C25H27FN6O3 — CID 118696966

IUPACmethyl 4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]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)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)CC1
InChIInChI=1S/C25H27FN6O3/c1-16(17-3-5-21(26)6-4-17)29-24(33)20-12-31(13-20)23-22-11-19(14-32(22)28-15-27-23)18-7-9-30(10-8-18)25(34)35-2/h3-7,11,14-16,20H,8-10,12-13H2,1-2H3,(H,29,33)/t16-/m0/s1
InChIKeyKYKJXJQQQFYDNC-INIZCTEOSA-N
MW478.53 g/mol
LogP3.04
Rot. Bonds5

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

methyl 4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118696966) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is methyl 4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]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-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118696966
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Namemethyl 4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]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)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)CC1
InChIInChI=1S/C25H27FN6O3/c1-16(17-3-5-21(26)6-4-17)29-24(33)20-12-31(13-20)23-22-11-19(14-32(22)28-15-27-23)18-7-9-30(10-8-18)25(34)35-2/h3-7,11,14-16,20H,8-10,12-13H2,1-2H3,(H,29,33)/t16-/m0/s1
InChIKeyKYKJXJQQQFYDNC-INIZCTEOSA-N
XLogP3.04
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]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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Related Compounds

methyl 4-[4-[3-[[4-fluoro-3-[[4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]oxymethyl]phenyl]methylcarbamoyl]-3-methylazetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 145015049
1-[6-(3-amino-1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
CID 118696858
N-[(1S)-1-(4-fluorophenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696853
1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]azetidine-3-carboxamide
CID 145015026
tert-butyl 4-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165014211
N-[(S)-(4-chlorophenyl)-cyclopropylmethyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696919
N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 145015046
N-[1-(4-chlorophenyl)propyl]-1-[6-[1-(3-methylbutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 145015037
N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118697035
N-[1-(4-fluorophenyl)ethyl]-1-(2-phenylpyrazolo[1,5-a]pyrazin-4-yl)piperidine-4-carboxamide
CID 50797136
N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[1-[(2S)-2-hydroxybutyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118697042
N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118697017

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]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-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118696966) is methyl 4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]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-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]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-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]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)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)CC1.
What is the InChIKey of methyl 4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KYKJXJQQQFYDNC-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-16(17-3-5-21(26)6-4-17)29-24(33)20-12-31(13-20)23-22-11-19(14-32(22)28-15-27-23)18-7-9-30(10-8-18)25(34)35-2/h3-7,11,14-16,20H,8-10,12-13H2,1-2H3,(H,29,33)/t16-/m0/s1.
What are the key properties of methyl 4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]azetidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
methyl 4-[4-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]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 478.53 g/mol, XLogP of 3.04, 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-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]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 118696966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).