1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-ethyl-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea

C26H28F5N11O — CID 139534899

IUPAC1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-ethyl-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea
SMILESCCNC(=O)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3ccn(C(F)F)n3)n2)CC1
InChIInChI=1S/C26H28F5N11O/c1-3-32-25(43)42(21-13-33-20(12-34-21)15-10-36-40(2)14-15)17-6-4-16(5-7-17)37-24-35-11-18(26(29,30)31)22(38-24)19-8-9-41(39-19)23(27)28/h8-14,16-17,23H,3-7H2,1-2H3,(H,32,43)(H,35,37,38)
InChIKeyPDZVMLPKPNBXLE-UHFFFAOYSA-N
MW605.58 g/mol
LogP4.90
Rot. Bonds8

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

1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-ethyl-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea (PubChem CID 139534899) has the molecular formula C26H28F5N11O and a molecular weight of 605.58 g/mol. Its IUPAC name is 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-ethyl-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea.

Molecular Properties

Compound Name1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-ethyl-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea
PubChem CID139534899
Molecular FormulaC26H28F5N11O
Molecular Weight605.58 g/mol
Exact Mass605.24
IUPAC Name1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-ethyl-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea
SMILESCCNC(=O)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3ccn(C(F)F)n3)n2)CC1
InChIInChI=1S/C26H28F5N11O/c1-3-32-25(43)42(21-13-33-20(12-34-21)15-10-36-40(2)14-15)17-6-4-16(5-7-17)37-24-35-11-18(26(29,30)31)22(38-24)19-8-9-41(39-19)23(27)28/h8-14,16-17,23H,3-7H2,1-2H3,(H,32,43)(H,35,37,38)
InChIKeyPDZVMLPKPNBXLE-UHFFFAOYSA-N
XLogP4.90
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.58
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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CID 118660806
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CID 127051445

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-ethyl-1-[5-(1-methylpyrazol-4-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-ethyl-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea (CID 139534899) is 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-ethyl-1-[5-(1-methylpyrazol-4-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-ethyl-1-[5-(1-methylpyrazol-4-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-ethyl-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea is CCNC(=O)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3ccn(C(F)F)n3)n2)CC1.
What is the InChIKey of 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-ethyl-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?
The InChIKey is PDZVMLPKPNBXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F5N11O/c1-3-32-25(43)42(21-13-33-20(12-34-21)15-10-36-40(2)14-15)17-6-4-16(5-7-17)37-24-35-11-18(26(29,30)31)22(38-24)19-8-9-41(39-19)23(27)28/h8-14,16-17,23H,3-7H2,1-2H3,(H,32,43)(H,35,37,38).
What are the key properties of 1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-ethyl-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea?
1-[4-[[4-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-ethyl-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea has a molecular weight of 605.58 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-ethyl-1-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]urea is sourced from PubChem (CID 139534899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).