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

C25H28FN7O2 — CID 118696962

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC(O)C(C)n1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C25H28FN7O2/c1-15(18-4-6-22(26)7-5-18)30-25(35)21-10-31(11-21)24-23-8-19(12-33(23)29-14-27-24)20-9-28-32(13-20)16(2)17(3)34/h4-9,12-17,21,34H,10-11H2,1-3H3,(H,30,35)/t15-,16?,17?/m0/s1
InChIKeyILRCHXJVAOQUDL-GTPINHCMSA-N
MW477.54 g/mol
LogP2.99
Rot. Bonds7

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

N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696962) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696962
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC(O)C(C)n1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cn1
InChIInChI=1S/C25H28FN7O2/c1-15(18-4-6-22(26)7-5-18)30-25(35)21-10-31(11-21)24-23-8-19(12-33(23)29-14-27-24)20-9-28-32(13-20)16(2)17(3)34/h4-9,12-17,21,34H,10-11H2,1-3H3,(H,30,35)/t15-,16?,17?/m0/s1
InChIKeyILRCHXJVAOQUDL-GTPINHCMSA-N
XLogP2.99
TPSA100.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]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-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696962) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]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-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]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-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC(O)C(C)n1cc(-c2cc3c(N4CC(C(=O)N[C@@H](C)c5ccc(F)cc5)C4)ncnn3c2)cn1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is ILRCHXJVAOQUDL-GTPINHCMSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-15(18-4-6-22(26)7-5-18)30-25(35)21-10-31(11-21)24-23-8-19(12-33(23)29-14-27-24)20-9-28-32(13-20)16(2)17(3)34/h4-9,12-17,21,34H,10-11H2,1-3H3,(H,30,35)/t15-,16?,17?/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-(3-hydroxybutan-2-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).