2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid

C32H42F3N7O5S — CID 139328017

IUPAC2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C(=O)O)C(C(C)(C)C)C1)CC(C)O2
InChIInChI=1S/C32H42F3N7O5S/c1-16(2)48(45,46)28-23(15-41(8)40-28)37-27-21(32(33,34)35)14-36-29(39-27)38-22-11-17(3)25(20-12-18(4)47-26(20)22)19-9-10-42(30(43)44)24(13-19)31(5,6)7/h11,14-16,18-19,24H,9-10,12-13H2,1-8H3,(H,43,44)(H2,36,37,38,39)
InChIKeyBUPVRZPZTIYFIT-UHFFFAOYSA-N
MW693.79 g/mol
LogP6.80
Rot. Bonds7

About 2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid (PubChem CID 139328017) has the molecular formula C32H42F3N7O5S and a molecular weight of 693.79 g/mol. Its IUPAC name is 2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid
PubChem CID139328017
Molecular FormulaC32H42F3N7O5S
Molecular Weight693.79 g/mol
Exact Mass693.29
IUPAC Name2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid
SMILESCc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C(=O)O)C(C(C)(C)C)C1)CC(C)O2
InChIInChI=1S/C32H42F3N7O5S/c1-16(2)48(45,46)28-23(15-41(8)40-28)37-27-21(32(33,34)35)14-36-29(39-27)38-22-11-17(3)25(20-12-18(4)47-26(20)22)19-9-10-42(30(43)44)24(13-19)31(5,6)7/h11,14-16,18-19,24H,9-10,12-13H2,1-8H3,(H,43,44)(H2,36,37,38,39)
InChIKeyBUPVRZPZTIYFIT-UHFFFAOYSA-N
XLogP6.80
TPSA151.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.79
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid (CID 139328017) is 2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid is Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C(=O)O)C(C(C)(C)C)C1)CC(C)O2.
What is the InChIKey of 2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid?
The InChIKey is BUPVRZPZTIYFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F3N7O5S/c1-16(2)48(45,46)28-23(15-41(8)40-28)37-27-21(32(33,34)35)14-36-29(39-27)38-22-11-17(3)25(20-12-18(4)47-26(20)22)19-9-10-42(30(43)44)24(13-19)31(5,6)7/h11,14-16,18-19,24H,9-10,12-13H2,1-8H3,(H,43,44)(H2,36,37,38,39).
What are the key properties of 2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid has a molecular weight of 693.79 g/mol, XLogP of 6.80, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 139328017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).