1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid

C38H47N9O5 — CID 90646344

IUPAC1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
SMILESCc1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC[C@@H]5C)n4c3)c3ccccc32)n(-c2cccc(OCCN(C)C)c2)n1.O=CO
InChIInChI=1S/C37H45N9O3.CH2O2/c1-25-22-35(46(42-25)27-11-9-12-28(23-27)48-21-20-43(3)4)39-36(47)38-32-16-17-33(31-14-6-5-13-30(31)32)49-29-15-18-34-40-41-37(45(34)24-29)44-19-8-7-10-26(44)2;2-1-3/h5-6,9,11-15,18,22-24,26,32-33H,7-8,10,16-17,19-21H2,1-4H3,(H2,38,39,47);1H,(H,2,3)/t26-,32-,33+;/m0./s1
InChIKeyIXDVVTPTUURBBO-ZEWFTONXSA-N
MW709.85 g/mol
LogP6.02
Rot. Bonds10

About 1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid

1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid (PubChem CID 90646344) has the molecular formula C38H47N9O5 and a molecular weight of 709.85 g/mol. Its IUPAC name is 1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid.

Molecular Properties

Compound Name1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
PubChem CID90646344
Molecular FormulaC38H47N9O5
Molecular Weight709.85 g/mol
Exact Mass709.37
IUPAC Name1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid
SMILESCc1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC[C@@H]5C)n4c3)c3ccccc32)n(-c2cccc(OCCN(C)C)c2)n1.O=CO
InChIInChI=1S/C37H45N9O3.CH2O2/c1-25-22-35(46(42-25)27-11-9-12-28(23-27)48-21-20-43(3)4)39-36(47)38-32-16-17-33(31-14-6-5-13-30(31)32)49-29-15-18-34-40-41-37(45(34)24-29)44-19-8-7-10-26(44)2;2-1-3/h5-6,9,11-15,18,22-24,26,32-33H,7-8,10,16-17,19-21H2,1-4H3,(H2,38,39,47);1H,(H,2,3)/t26-,32-,33+;/m0./s1
InChIKeyIXDVVTPTUURBBO-ZEWFTONXSA-N
XLogP6.02
TPSA151.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.85
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?
The IUPAC name of 1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid (CID 90646344) is 1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid.
What is the SMILES notation for 1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?
The canonical SMILES for 1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid is Cc1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCC[C@@H]5C)n4c3)c3ccccc32)n(-c2cccc(OCCN(C)C)c2)n1.O=CO.
What is the InChIKey of 1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?
The InChIKey is IXDVVTPTUURBBO-ZEWFTONXSA-N. The full InChI is InChI=1S/C37H45N9O3.CH2O2/c1-25-22-35(46(42-25)27-11-9-12-28(23-27)48-21-20-43(3)4)39-36(47)38-32-16-17-33(31-14-6-5-13-30(31)32)49-29-15-18-34-40-41-37(45(34)24-29)44-19-8-7-10-26(44)2;2-1-3/h5-6,9,11-15,18,22-24,26,32-33H,7-8,10,16-17,19-21H2,1-4H3,(H2,38,39,47);1H,(H,2,3)/t26-,32-,33+;/m0./s1.
What are the key properties of 1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid?
1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid has a molecular weight of 709.85 g/mol, XLogP of 6.02, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyrazol-3-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;formic acid is sourced from PubChem (CID 90646344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).