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

C27H28FN5O2 — CID 118696951

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC(C)Oc1ccc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cc1
InChIInChI=1S/C27H28FN5O2/c1-17(2)35-24-10-6-20(7-11-24)21-12-25-26(29-16-30-33(25)15-21)32-13-22(14-32)27(34)31-18(3)19-4-8-23(28)9-5-19/h4-12,15-18,22H,13-14H2,1-3H3,(H,31,34)/t18-/m0/s1
InChIKeyJAQYVBWGWXLBAK-SFHVURJKSA-N
MW473.55 g/mol
LogP4.64
Rot. Bonds7

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

N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696951) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696951
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC(C)Oc1ccc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cc1
InChIInChI=1S/C27H28FN5O2/c1-17(2)35-24-10-6-20(7-11-24)21-12-25-26(29-16-30-33(25)15-21)32-13-22(14-32)27(34)31-18(3)19-4-8-23(28)9-5-19/h4-12,15-18,22H,13-14H2,1-3H3,(H,31,34)/t18-/m0/s1
InChIKeyJAQYVBWGWXLBAK-SFHVURJKSA-N
XLogP4.64
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696951) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC(C)Oc1ccc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is JAQYVBWGWXLBAK-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-17(2)35-24-10-6-20(7-11-24)21-12-25-26(29-16-30-33(25)15-21)32-13-22(14-32)27(34)31-18(3)19-4-8-23(28)9-5-19/h4-12,15-18,22H,13-14H2,1-3H3,(H,31,34)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-(4-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 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-propan-2-yloxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).