N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C28H28FN5O2 — CID 118696989

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4ccc(C5(O)CCC5)cc4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C28H28FN5O2/c1-18(19-5-9-24(29)10-6-19)32-27(35)22-14-33(15-22)26-25-13-21(16-34(25)31-17-30-26)20-3-7-23(8-4-20)28(36)11-2-12-28/h3-10,13,16-18,22,36H,2,11-12,14-15H2,1H3,(H,32,35)/t18-/m0/s1
InChIKeyGNGLRFHKEWMVIX-SFHVURJKSA-N
MW485.56 g/mol
LogP4.22
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696989) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696989
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4ccc(C5(O)CCC5)cc4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C28H28FN5O2/c1-18(19-5-9-24(29)10-6-19)32-27(35)22-14-33(15-22)26-25-13-21(16-34(25)31-17-30-26)20-3-7-23(8-4-20)28(36)11-2-12-28/h3-10,13,16-18,22,36H,2,11-12,14-15H2,1H3,(H,32,35)/t18-/m0/s1
InChIKeyGNGLRFHKEWMVIX-SFHVURJKSA-N
XLogP4.22
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696989) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is C[C@H](NC(=O)C1CN(c2ncnn3cc(-c4ccc(C5(O)CCC5)cc4)cc23)C1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is GNGLRFHKEWMVIX-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-18(19-5-9-24(29)10-6-19)32-27(35)22-14-33(15-22)26-25-13-21(16-34(25)31-17-30-26)20-3-7-23(8-4-20)28(36)11-2-12-28/h3-10,13,16-18,22,36H,2,11-12,14-15H2,1H3,(H,32,35)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[4-(1-hydroxycyclobutyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).