1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C40H50N10O2 — CID 122642822

IUPAC1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cccc(CN3CCNCC3)c2)n1
InChIInChI=1S/C40H50N10O2/c1-40(2,3)35-25-37(50(46-35)29-11-9-10-28(24-29)26-47-22-18-41-19-23-47)43-38(51)42-33-15-16-34(32-13-6-5-12-31(32)33)52-30-14-17-36-44-45-39(49(36)27-30)48-20-7-4-8-21-48/h5-6,9-14,17,24-25,27,33-34,41H,4,7-8,15-16,18-23,26H2,1-3H3,(H2,42,43,51)/t33-,34+/m0/s1
InChIKeyCQPOPMGWGKQVJJ-SZAHLOSFSA-N
MW702.91 g/mol
LogP6.38
Rot. Bonds8

About 1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 122642822) has the molecular formula C40H50N10O2 and a molecular weight of 702.91 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID122642822
Molecular FormulaC40H50N10O2
Molecular Weight702.91 g/mol
Exact Mass702.41
IUPAC Name1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cccc(CN3CCNCC3)c2)n1
InChIInChI=1S/C40H50N10O2/c1-40(2,3)35-25-37(50(46-35)29-11-9-10-28(24-29)26-47-22-18-41-19-23-47)43-38(51)42-33-15-16-34(32-13-6-5-12-31(32)33)52-30-14-17-36-44-45-39(49(36)27-30)48-20-7-4-8-21-48/h5-6,9-14,17,24-25,27,33-34,41H,4,7-8,15-16,18-23,26H2,1-3H3,(H2,42,43,51)/t33-,34+/m0/s1
InChIKeyCQPOPMGWGKQVJJ-SZAHLOSFSA-N
XLogP6.38
TPSA116.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.91
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea 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

CID 89612265
CID 89612265
CID 9936768
CID 9936768
CID 10165915
CID 10165915
CID 10301047
CID 10301047
CID 46198319
CID 46198319
CID 54756452
CID 54756452
CID 54756455
CID 54756455
CID 71571750
CID 71571750
CID 71585180
CID 71585180
CID 71585182
CID 71585182
CID 71585280
CID 71585280
CID 71585385
CID 71585385

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 122642822) is 1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)n(-c2cccc(CN3CCNCC3)c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is CQPOPMGWGKQVJJ-SZAHLOSFSA-N. The full InChI is InChI=1S/C40H50N10O2/c1-40(2,3)35-25-37(50(46-35)29-11-9-10-28(24-29)26-47-22-18-41-19-23-47)43-38(51)42-33-15-16-34(32-13-6-5-12-31(32)33)52-30-14-17-36-44-45-39(49(36)27-30)48-20-7-4-8-21-48/h5-6,9-14,17,24-25,27,33-34,41H,4,7-8,15-16,18-23,26H2,1-3H3,(H2,42,43,51)/t33-,34+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 702.91 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[3-(piperazin-1-ylmethyl)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 122642822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).