tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C32H33F2N5O6S — CID 159112248

IUPACtert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(CS(C)(=O)=O)c2)nc2c(F)cnn12
InChIInChI=1S/C32H33F2N5O6S/c1-17-20-9-11-25(22(20)8-7-21(17)31(42)45-32(2,3)4)38-30(41)27-13-26(37-28-24(34)15-36-39(27)28)29(40)35-14-18-6-10-23(33)19(12-18)16-46(5,43)44/h6-8,10,12-13,15,25H,9,11,14,16H2,1-5H3,(H,35,40)(H,38,41)/t25-/m0/s1
InChIKeyKEQJGLIOTXAZIO-VWLOTQADSA-N
MW653.71 g/mol
LogP4.16
Rot. Bonds8

About tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 159112248) has the molecular formula C32H33F2N5O6S and a molecular weight of 653.71 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID159112248
Molecular FormulaC32H33F2N5O6S
Molecular Weight653.71 g/mol
Exact Mass653.21
IUPAC Nametert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(CS(C)(=O)=O)c2)nc2c(F)cnn12
InChIInChI=1S/C32H33F2N5O6S/c1-17-20-9-11-25(22(20)8-7-21(17)31(42)45-32(2,3)4)38-30(41)27-13-26(37-28-24(34)15-36-39(27)28)29(40)35-14-18-6-10-23(33)19(12-18)16-46(5,43)44/h6-8,10,12-13,15,25H,9,11,14,16H2,1-5H3,(H,35,40)(H,38,41)/t25-/m0/s1
InChIKeyKEQJGLIOTXAZIO-VWLOTQADSA-N
XLogP4.16
TPSA148.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.71
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 159112248) is tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(CS(C)(=O)=O)c2)nc2c(F)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is KEQJGLIOTXAZIO-VWLOTQADSA-N. The full InChI is InChI=1S/C32H33F2N5O6S/c1-17-20-9-11-25(22(20)8-7-21(17)31(42)45-32(2,3)4)38-30(41)27-13-26(37-28-24(34)15-36-39(27)28)29(40)35-14-18-6-10-23(33)19(12-18)16-46(5,43)44/h6-8,10,12-13,15,25H,9,11,14,16H2,1-5H3,(H,35,40)(H,38,41)/t25-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 653.71 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(methylsulfonylmethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 159112248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).