1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea

C27H25ClF6N10O2 — CID 150281926

IUPAC1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NCC(F)(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5[nH]ncc5Cl)n4)CC3)nc2)cn1
InChIInChI=1S/C27H25ClF6N10O2/c1-46-24-37-9-15(10-38-24)14-2-7-20(35-8-14)44(25(45)39-13-26(29,30)31)17-5-3-16(4-6-17)41-23-36-11-18(27(32,33)34)21(42-23)22-19(28)12-40-43-22/h2,7-12,16-17H,3-6,13H2,1H3,(H,39,45)(H,40,43)(H,36,41,42)
InChIKeyGFTRRKYWHGQUKE-UHFFFAOYSA-N
MW671.01 g/mol
LogP5.90
Rot. Bonds8

About 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea

1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 150281926) has the molecular formula C27H25ClF6N10O2 and a molecular weight of 671.01 g/mol. Its IUPAC name is 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID150281926
Molecular FormulaC27H25ClF6N10O2
Molecular Weight671.01 g/mol
Exact Mass670.18
IUPAC Name1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NCC(F)(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5[nH]ncc5Cl)n4)CC3)nc2)cn1
InChIInChI=1S/C27H25ClF6N10O2/c1-46-24-37-9-15(10-38-24)14-2-7-20(35-8-14)44(25(45)39-13-26(29,30)31)17-5-3-16(4-6-17)41-23-36-11-18(27(32,33)34)21(42-23)22-19(28)12-40-43-22/h2,7-12,16-17H,3-6,13H2,1H3,(H,39,45)(H,40,43)(H,36,41,42)
InChIKeyGFTRRKYWHGQUKE-UHFFFAOYSA-N
XLogP5.90
TPSA146.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.01
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea (CID 150281926) is 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea is COc1ncc(-c2ccc(N(C(=O)NCC(F)(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5[nH]ncc5Cl)n4)CC3)nc2)cn1.
What is the InChIKey of 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is GFTRRKYWHGQUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF6N10O2/c1-46-24-37-9-15(10-38-24)14-2-7-20(35-8-14)44(25(45)39-13-26(29,30)31)17-5-3-16(4-6-17)41-23-36-11-18(27(32,33)34)21(42-23)22-19(28)12-40-43-22/h2,7-12,16-17H,3-6,13H2,1H3,(H,39,45)(H,40,43)(H,36,41,42).
What are the key properties of 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea?
1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 671.01 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 150281926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).