1-[3-tert-butyl-1-[1-[2-(1,4-oxazepan-4-yl)ethyl]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

C40H53N11O3 — CID 86292041

IUPAC1-[3-tert-butyl-1-[1-[2-(1,4-oxazepan-4-yl)ethyl]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(CCN5CCCOCC5)c4)c4ccccc43)cn12
InChIInChI=1S/C40H53N11O3/c1-28-10-7-8-18-49(28)39-45-44-36-16-13-30(27-50(36)39)54-34-15-14-33(31-11-5-6-12-32(31)34)42-38(52)43-37-24-35(40(2,3)4)46-51(37)29-25-41-48(26-29)20-19-47-17-9-22-53-23-21-47/h5-6,11-13,16,24-28,33-34H,7-10,14-15,17-23H2,1-4H3,(H2,42,43,52)/t28-,33-,34+/m0/s1
InChIKeyWWLBQGNLVYAWJW-VEYDHLCMSA-N
MW735.94 g/mol
LogP6.29
Rot. Bonds9

About 1-[3-tert-butyl-1-[1-[2-(1,4-oxazepan-4-yl)ethyl]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-(1,4-oxazepan-4-yl)ethyl]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 86292041) has the molecular formula C40H53N11O3 and a molecular weight of 735.94 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[1-[2-(1,4-oxazepan-4-yl)ethyl]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-(1,4-oxazepan-4-yl)ethyl]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 CID86292041
Molecular FormulaC40H53N11O3
Molecular Weight735.94 g/mol
Exact Mass735.43
IUPAC Name1-[3-tert-butyl-1-[1-[2-(1,4-oxazepan-4-yl)ethyl]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(CCN5CCCOCC5)c4)c4ccccc43)cn12
InChIInChI=1S/C40H53N11O3/c1-28-10-7-8-18-49(28)39-45-44-36-16-13-30(27-50(36)39)54-34-15-14-33(31-11-5-6-12-32(31)34)42-38(52)43-37-24-35(40(2,3)4)46-51(37)29-25-41-48(26-29)20-19-47-17-9-22-53-23-21-47/h5-6,11-13,16,24-28,33-34H,7-10,14-15,17-23H2,1-4H3,(H2,42,43,52)/t28-,33-,34+/m0/s1
InChIKeyWWLBQGNLVYAWJW-VEYDHLCMSA-N
XLogP6.29
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.94
LogP ≤ 56.29
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-(1,4-oxazepan-4-yl)ethyl]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-(1,4-oxazepan-4-yl)ethyl]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 86292041) is 1-[3-tert-butyl-1-[1-[2-(1,4-oxazepan-4-yl)ethyl]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-(1,4-oxazepan-4-yl)ethyl]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-(1,4-oxazepan-4-yl)ethyl]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(CCN5CCCOCC5)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-[1-[2-(1,4-oxazepan-4-yl)ethyl]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 WWLBQGNLVYAWJW-VEYDHLCMSA-N. The full InChI is InChI=1S/C40H53N11O3/c1-28-10-7-8-18-49(28)39-45-44-36-16-13-30(27-50(36)39)54-34-15-14-33(31-11-5-6-12-32(31)34)42-38(52)43-37-24-35(40(2,3)4)46-51(37)29-25-41-48(26-29)20-19-47-17-9-22-53-23-21-47/h5-6,11-13,16,24-28,33-34H,7-10,14-15,17-23H2,1-4H3,(H2,42,43,52)/t28-,33-,34+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[1-[2-(1,4-oxazepan-4-yl)ethyl]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-(1,4-oxazepan-4-yl)ethyl]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 735.94 g/mol, XLogP of 6.29, 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-(1,4-oxazepan-4-yl)ethyl]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 86292041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).