N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine

C29H27FN8O — CID 177367933

IUPACN-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(-c3cccc(CNC4COC4)n3)cn2)c1
InChIInChI=1S/C29H27FN8O/c1-37-17-32-36-29(37)25-11-21(30)7-8-24(25)19-9-27(18-5-6-18)35-28(10-19)38-14-20(12-33-38)26-4-2-3-22(34-26)13-31-23-15-39-16-23/h2-4,7-12,14,17-18,23,31H,5-6,13,15-16H2,1H3
InChIKeyPXBOUGULTDCHRD-UHFFFAOYSA-N
MW522.59 g/mol
LogP4.30
Rot. Bonds8

About N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine

N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine (PubChem CID 177367933) has the molecular formula C29H27FN8O and a molecular weight of 522.59 g/mol. Its IUPAC name is N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine.

Molecular Properties

Compound NameN-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine
PubChem CID177367933
Molecular FormulaC29H27FN8O
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC NameN-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(-c3cccc(CNC4COC4)n3)cn2)c1
InChIInChI=1S/C29H27FN8O/c1-37-17-32-36-29(37)25-11-21(30)7-8-24(25)19-9-27(18-5-6-18)35-28(10-19)38-14-20(12-33-38)26-4-2-3-22(34-26)13-31-23-15-39-16-23/h2-4,7-12,14,17-18,23,31H,5-6,13,15-16H2,1H3
InChIKeyPXBOUGULTDCHRD-UHFFFAOYSA-N
XLogP4.30
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Il-94
CID 73348907
US9266891, III-19
CID 90161075
5-{5-[(1r,5s,6r)-3-(Oxetan-3-Yl)-3-Azabicyclo[3.1.0]hexan-6-Yl]-1-(Propan-2-Yl)-1h-Pyrazol-3-Yl}-3-(Trifluoromethyl)pyridin-2-Amine
CID 90292702
5-[5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 90292741
4-[4-[5-(1-Cyclopropylpyrazol-4-yl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]morpholine
CID 146316014
US10829493, Example 8
CID 155190337
N-butyl-4-[2-(4-fluorophenyl)-7-morpholino-pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 5275713
Elenestinib
CID 155190269
US10954216, Example 15
CID 142395452
US10323022, Example 511
CID 71041449
Pyrrolidinyl urea derivative 13
CID 71471488
5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-N-[5-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-pyridinyl]pyrimidin-2-amine
CID 155558425

Frequently Asked Questions

What is the IUPAC name of N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine?
The IUPAC name of N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine (CID 177367933) is N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine.
What is the SMILES notation for N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine?
The canonical SMILES for N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine is Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(-c3cccc(CNC4COC4)n3)cn2)c1.
What is the InChIKey of N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine?
The InChIKey is PXBOUGULTDCHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O/c1-37-17-32-36-29(37)25-11-21(30)7-8-24(25)19-9-27(18-5-6-18)35-28(10-19)38-14-20(12-33-38)26-4-2-3-22(34-26)13-31-23-15-39-16-23/h2-4,7-12,14,17-18,23,31H,5-6,13,15-16H2,1H3.
What are the key properties of N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine?
N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine has a molecular weight of 522.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[1-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]pyrazol-4-yl]-2-pyridinyl]methyl]oxetan-3-amine is sourced from PubChem (CID 177367933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).