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

C26H28FN7O2 — CID 118696997

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(CC5(C)COC5)c4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C26H28FN7O2/c1-17(18-3-5-22(27)6-4-18)31-25(35)21-9-32(10-21)24-23-7-19(12-34(23)30-16-28-24)20-8-29-33(11-20)13-26(2)14-36-15-26/h3-8,11-12,16-17,21H,9-10,13-15H2,1-2H3,(H,31,35)/t17-/m0/s1
InChIKeyNTLNZNLMWUUUQH-KRWDZBQOSA-N
MW489.56 g/mol
LogP3.08
Rot. Bonds7

About N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(3-methyloxetan-3-yl)methyl]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-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696997) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(3-methyloxetan-3-yl)methyl]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-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696997
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(CC5(C)COC5)c4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C26H28FN7O2/c1-17(18-3-5-22(27)6-4-18)31-25(35)21-9-32(10-21)24-23-7-19(12-34(23)30-16-28-24)20-8-29-33(11-20)13-26(2)14-36-15-26/h3-8,11-12,16-17,21H,9-10,13-15H2,1-2H3,(H,31,35)/t17-/m0/s1
InChIKeyNTLNZNLMWUUUQH-KRWDZBQOSA-N
XLogP3.08
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
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-methyloxetan-3-yl)methyl]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-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696997) is N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(3-methyloxetan-3-yl)methyl]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-methyloxetan-3-yl)methyl]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-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is C[C@H](NC(=O)C1CN(c2ncnn3cc(-c4cnn(CC5(C)COC5)c4)cc23)C1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is NTLNZNLMWUUUQH-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-17(18-3-5-22(27)6-4-18)31-25(35)21-9-32(10-21)24-23-7-19(12-34(23)30-16-28-24)20-8-29-33(11-20)13-26(2)14-36-15-26/h3-8,11-12,16-17,21H,9-10,13-15H2,1-2H3,(H,31,35)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[6-[1-[(3-methyloxetan-3-yl)methyl]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-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 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-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).