3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea

C34H38F3N9O2 — CID 151947578

IUPAC3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CCC6(COC6)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C34H38F3N9O2/c1-44-19-25(17-41-44)24-7-12-29(38-16-24)46(32(47)40-15-23-5-3-2-4-6-23)27-10-8-26(9-11-27)42-31-39-18-28(34(35,36)37)30(43-31)45-14-13-33(20-45)21-48-22-33/h2-7,12,16-19,26-27H,8-11,13-15,20-22H2,1H3,(H,40,47)(H,39,42,43)
InChIKeyTVYRPDMZNMFFLE-UHFFFAOYSA-N
MW661.73 g/mol
LogP5.66
Rot. Bonds8

About 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea

3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea (PubChem CID 151947578) has the molecular formula C34H38F3N9O2 and a molecular weight of 661.73 g/mol. Its IUPAC name is 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
PubChem CID151947578
Molecular FormulaC34H38F3N9O2
Molecular Weight661.73 g/mol
Exact Mass661.31
IUPAC Name3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
SMILESCn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CCC6(COC6)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C34H38F3N9O2/c1-44-19-25(17-41-44)24-7-12-29(38-16-24)46(32(47)40-15-23-5-3-2-4-6-23)27-10-8-26(9-11-27)42-31-39-18-28(34(35,36)37)30(43-31)45-14-13-33(20-45)21-48-22-33/h2-7,12,16-19,26-27H,8-11,13-15,20-22H2,1H3,(H,40,47)(H,39,42,43)
InChIKeyTVYRPDMZNMFFLE-UHFFFAOYSA-N
XLogP5.66
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea?
The IUPAC name of 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea (CID 151947578) is 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea?
The canonical SMILES for 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea is Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CCC6(COC6)C5)n4)CC3)nc2)cn1.
What is the InChIKey of 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea?
The InChIKey is TVYRPDMZNMFFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N9O2/c1-44-19-25(17-41-44)24-7-12-29(38-16-24)46(32(47)40-15-23-5-3-2-4-6-23)27-10-8-26(9-11-27)42-31-39-18-28(34(35,36)37)30(43-31)45-14-13-33(20-45)21-48-22-33/h2-7,12,16-19,26-27H,8-11,13-15,20-22H2,1H3,(H,40,47)(H,39,42,43).
What are the key properties of 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea?
3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea has a molecular weight of 661.73 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-1-[4-[[4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 151947578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).