1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea

C29H32F5N11O3 — CID 139534978

IUPAC1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea
SMILESCOc1ncc(-c2cnc(N(C(=O)NCC(C)(C)O)C3CCC(Nc4ncc(C(F)(F)F)c(-c5ccn(C(F)F)n5)n4)CC3)cn2)cn1
InChIInChI=1S/C29H32F5N11O3/c1-28(2,47)15-40-27(46)45(22-14-35-21(13-36-22)16-10-38-26(48-3)39-11-16)18-6-4-17(5-7-18)41-25-37-12-19(29(32,33)34)23(42-25)20-8-9-44(43-20)24(30)31/h8-14,17-18,24,47H,4-7,15H2,1-3H3,(H,40,46)(H,37,41,42)
InChIKeyIMABIYOQKVTCHB-UHFFFAOYSA-N
MW677.64 g/mol
LogP4.72
Rot. Bonds10

About 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea

1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea (PubChem CID 139534978) has the molecular formula C29H32F5N11O3 and a molecular weight of 677.64 g/mol. Its IUPAC name is 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea
PubChem CID139534978
Molecular FormulaC29H32F5N11O3
Molecular Weight677.64 g/mol
Exact Mass677.26
IUPAC Name1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea
SMILESCOc1ncc(-c2cnc(N(C(=O)NCC(C)(C)O)C3CCC(Nc4ncc(C(F)(F)F)c(-c5ccn(C(F)F)n5)n4)CC3)cn2)cn1
InChIInChI=1S/C29H32F5N11O3/c1-28(2,47)15-40-27(46)45(22-14-35-21(13-36-22)16-10-38-26(48-3)39-11-16)18-6-4-17(5-7-18)41-25-37-12-19(29(32,33)34)23(42-25)20-8-9-44(43-20)24(30)31/h8-14,17-18,24,47H,4-7,15H2,1-3H3,(H,40,46)(H,37,41,42)
InChIKeyIMABIYOQKVTCHB-UHFFFAOYSA-N
XLogP4.72
TPSA168.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.64
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea?
The IUPAC name of 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea (CID 139534978) is 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea.
What is the SMILES notation for 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea?
The canonical SMILES for 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea is COc1ncc(-c2cnc(N(C(=O)NCC(C)(C)O)C3CCC(Nc4ncc(C(F)(F)F)c(-c5ccn(C(F)F)n5)n4)CC3)cn2)cn1.
What is the InChIKey of 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea?
The InChIKey is IMABIYOQKVTCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F5N11O3/c1-28(2,47)15-40-27(46)45(22-14-35-21(13-36-22)16-10-38-26(48-3)39-11-16)18-6-4-17(5-7-18)41-25-37-12-19(29(32,33)34)23(42-25)20-8-9-44(43-20)24(30)31/h8-14,17-18,24,47H,4-7,15H2,1-3H3,(H,40,46)(H,37,41,42).
What are the key properties of 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea?
1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea has a molecular weight of 677.64 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-hydroxy-2-methylpropyl)-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]urea is sourced from PubChem (CID 139534978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).