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

C27H26ClF5N10O2 — CID 153347572

IUPAC1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5[nH]ncc5Cl)n4)CC3)nc2)cn1
InChIInChI=1S/C27H26ClF5N10O2/c1-45-25-36-9-15(10-37-25)14-2-7-21(34-8-14)43(26(44)38-13-20(29)30)17-5-3-16(4-6-17)40-24-35-11-18(27(31,32)33)22(41-24)23-19(28)12-39-42-23/h2,7-12,16-17,20H,3-6,13H2,1H3,(H,38,44)(H,39,42)(H,35,40,41)
InChIKeyAQWNBEPMTMBMDB-UHFFFAOYSA-N
MW653.02 g/mol
LogP5.60
Rot. Bonds9

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

1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (PubChem CID 153347572) has the molecular formula C27H26ClF5N10O2 and a molecular weight of 653.02 g/mol. Its IUPAC name is 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
PubChem CID153347572
Molecular FormulaC27H26ClF5N10O2
Molecular Weight653.02 g/mol
Exact Mass652.18
IUPAC Name1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea
SMILESCOc1ncc(-c2ccc(N(C(=O)NCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5[nH]ncc5Cl)n4)CC3)nc2)cn1
InChIInChI=1S/C27H26ClF5N10O2/c1-45-25-36-9-15(10-37-25)14-2-7-21(34-8-14)43(26(44)38-13-20(29)30)17-5-3-16(4-6-17)40-24-35-11-18(27(31,32)33)22(41-24)23-19(28)12-39-42-23/h2,7-12,16-17,20H,3-6,13H2,1H3,(H,38,44)(H,39,42)(H,35,40,41)
InChIKeyAQWNBEPMTMBMDB-UHFFFAOYSA-N
XLogP5.60
TPSA146.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.02
LogP ≤ 55.60
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]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]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]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea (CID 153347572) is 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea is COc1ncc(-c2ccc(N(C(=O)NCC(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]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
The InChIKey is AQWNBEPMTMBMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF5N10O2/c1-45-25-36-9-15(10-37-25)14-2-7-21(34-8-14)43(26(44)38-13-20(29)30)17-5-3-16(4-6-17)40-24-35-11-18(27(31,32)33)22(41-24)23-19(28)12-39-42-23/h2,7-12,16-17,20H,3-6,13H2,1H3,(H,38,44)(H,39,42)(H,35,40,41).
What are the key properties of 1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea?
1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea has a molecular weight of 653.02 g/mol, XLogP of 5.60, 9 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]-3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]urea is sourced from PubChem (CID 153347572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).