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

C31H35N5O2 — CID 145015026

IUPAC1-[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
SMILESCC(C)c1ccc([C@H](C)NC(=O)C2CN(c3ncnn4cc(-c5ccc(C6(O)CCC6)cc5)cc34)C2)cc1
InChIInChI=1S/C31H35N5O2/c1-20(2)22-5-7-23(8-6-22)21(3)34-30(37)26-16-35(17-26)29-28-15-25(18-36(28)33-19-32-29)24-9-11-27(12-10-24)31(38)13-4-14-31/h5-12,15,18-21,26,38H,4,13-14,16-17H2,1-3H3,(H,34,37)/t21-/m0/s1
InChIKeyPOJNHBNZZHYOMO-NRFANRHFSA-N
MW509.65 g/mol
LogP5.20
Rot. Bonds7

About 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

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 (PubChem CID 145015026) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID145015026
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name1-[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
SMILESCC(C)c1ccc([C@H](C)NC(=O)C2CN(c3ncnn4cc(-c5ccc(C6(O)CCC6)cc5)cc34)C2)cc1
InChIInChI=1S/C31H35N5O2/c1-20(2)22-5-7-23(8-6-22)21(3)34-30(37)26-16-35(17-26)29-28-15-25(18-36(28)33-19-32-29)24-9-11-27(12-10-24)31(38)13-4-14-31/h5-12,15,18-21,26,38H,4,13-14,16-17H2,1-3H3,(H,34,37)/t21-/m0/s1
InChIKeyPOJNHBNZZHYOMO-NRFANRHFSA-N
XLogP5.20
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc([C@H](C)NC(=O)C2CN(c3ncnn4cc(-c5ccc(C6(O)CCC6)cc5)cc34)C2)cc1.
What is the InChIKey of 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?
The InChIKey is POJNHBNZZHYOMO-NRFANRHFSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-20(2)22-5-7-23(8-6-22)21(3)34-30(37)26-16-35(17-26)29-28-15-25(18-36(28)33-19-32-29)24-9-11-27(12-10-24)31(38)13-4-14-31/h5-12,15,18-21,26,38H,4,13-14,16-17H2,1-3H3,(H,34,37)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 509.65 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145015026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).