1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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

C39H51N11O3 — CID 86687326

IUPAC1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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
SMILESC[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CCOCC5)c4)c4ccccc43)cn12
InChIInChI=1S/C39H51N11O3/c1-27-9-7-8-16-48(27)38-44-43-35-15-12-29(26-49(35)38)53-33-14-13-32(30-10-5-6-11-31(30)33)41-37(51)42-36-23-34(39(2,3)4)45-50(36)28-24-40-47(25-28)18-17-46-19-21-52-22-20-46/h5-6,10-12,15,23-27,32-33H,7-9,13-14,16-22H2,1-4H3,(H2,41,42,51)/t27-,32-,33+/m0/s1
InChIKeyMSSHWENRKDIVFA-ZIINUWHCSA-N
MW721.91 g/mol
LogP5.90
Rot. Bonds9

About 1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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

1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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 (PubChem CID 86687326) has the molecular formula C39H51N11O3 and a molecular weight of 721.91 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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
PubChem CID86687326
Molecular FormulaC39H51N11O3
Molecular Weight721.91 g/mol
Exact Mass721.42
IUPAC Name1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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
SMILESC[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CCOCC5)c4)c4ccccc43)cn12
InChIInChI=1S/C39H51N11O3/c1-27-9-7-8-16-48(27)38-44-43-35-15-12-29(26-49(35)38)53-33-14-13-32(30-10-5-6-11-31(30)33)41-37(51)42-36-23-34(39(2,3)4)45-50(36)28-24-40-47(25-28)18-17-46-19-21-52-22-20-46/h5-6,10-12,15,23-27,32-33H,7-9,13-14,16-22H2,1-4H3,(H2,41,42,51)/t27-,32-,33+/m0/s1
InChIKeyMSSHWENRKDIVFA-ZIINUWHCSA-N
XLogP5.90
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.91
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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?
The IUPAC name of 1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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 (CID 86687326) is 1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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.
What is the SMILES notation for 1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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?
The canonical SMILES for 1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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 is C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(CCN5CCOCC5)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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?
The InChIKey is MSSHWENRKDIVFA-ZIINUWHCSA-N. The full InChI is InChI=1S/C39H51N11O3/c1-27-9-7-8-16-48(27)38-44-43-35-15-12-29(26-49(35)38)53-33-14-13-32(30-10-5-6-11-31(30)33)41-37(51)42-36-23-34(39(2,3)4)45-50(36)28-24-40-47(25-28)18-17-46-19-21-52-22-20-46/h5-6,10-12,15,23-27,32-33H,7-9,13-14,16-22H2,1-4H3,(H2,41,42,51)/t27-,32-,33+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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?
1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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 has a molecular weight of 721.91 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazol-5-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 is sourced from PubChem (CID 86687326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).