1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C29H33F6N7O4S — CID 118549969

IUPAC1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C29H33F6N7O4S/c1-15(2)47(44,45)25-22(14-41(4)40-25)37-24-20(28(30,31)32)13-36-27(39-24)38-21-11-16(3)19(12-23(21)46-18-5-6-18)17-7-9-42(10-8-17)26(43)29(33,34)35/h11-15,17-18H,5-10H2,1-4H3,(H2,36,37,38,39)
InChIKeyCEUOMWGCQPLCFJ-UHFFFAOYSA-N
MW689.68 g/mol
LogP6.02
Rot. Bonds9

About 1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 118549969) has the molecular formula C29H33F6N7O4S and a molecular weight of 689.68 g/mol. Its IUPAC name is 1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID118549969
Molecular FormulaC29H33F6N7O4S
Molecular Weight689.68 g/mol
Exact Mass689.22
IUPAC Name1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C29H33F6N7O4S/c1-15(2)47(44,45)25-22(14-41(4)40-25)37-24-20(28(30,31)32)13-36-27(39-24)38-21-11-16(3)19(12-23(21)46-18-5-6-18)17-7-9-42(10-8-17)26(43)29(33,34)35/h11-15,17-18H,5-10H2,1-4H3,(H2,36,37,38,39)
InChIKeyCEUOMWGCQPLCFJ-UHFFFAOYSA-N
XLogP6.02
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.68
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 118549969) is 1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone is Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is CEUOMWGCQPLCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6N7O4S/c1-15(2)47(44,45)25-22(14-41(4)40-25)37-24-20(28(30,31)32)13-36-27(39-24)38-21-11-16(3)19(12-23(21)46-18-5-6-18)17-7-9-42(10-8-17)26(43)29(33,34)35/h11-15,17-18H,5-10H2,1-4H3,(H2,36,37,38,39).
What are the key properties of 1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 689.68 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-cyclopropyloxy-2-methyl-4-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118549969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).