tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate

C33H33F2N5O5 — CID 149029699

IUPACtert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate
SMILESCc1c(C(=O)CCC(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ccnn12
InChIInChI=1S/C33H33F2N5O5/c1-18-20-8-10-25(22(20)7-6-21(18)28(41)11-12-30(42)45-33(2,3)4)39-32(44)27-16-26(38-29-13-14-37-40(27)29)31(43)36-17-19-5-9-23(34)24(35)15-19/h5-7,9,13-16,25H,8,10-12,17H2,1-4H3,(H,36,43)(H,39,44)/t25-/m0/s1
InChIKeyQFEZVGDQRLNROK-VWLOTQADSA-N
MW617.65 g/mol
LogP4.97
Rot. Bonds9

About tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate

tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate (PubChem CID 149029699) has the molecular formula C33H33F2N5O5 and a molecular weight of 617.65 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate
PubChem CID149029699
Molecular FormulaC33H33F2N5O5
Molecular Weight617.65 g/mol
Exact Mass617.24
IUPAC Nametert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate
SMILESCc1c(C(=O)CCC(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ccnn12
InChIInChI=1S/C33H33F2N5O5/c1-18-20-8-10-25(22(20)7-6-21(18)28(41)11-12-30(42)45-33(2,3)4)39-32(44)27-16-26(38-29-13-14-37-40(27)29)31(43)36-17-19-5-9-23(34)24(35)15-19/h5-7,9,13-16,25H,8,10-12,17H2,1-4H3,(H,36,43)(H,39,44)/t25-/m0/s1
InChIKeyQFEZVGDQRLNROK-VWLOTQADSA-N
XLogP4.97
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.65
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461042
(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001168
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461113
(1S)-1-[[5-[[4-fluoro-3-[[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462817
5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 158592982
5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 147341161
7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 56951103
tert-butyl (1S)-4-methyl-1-[[5-[[4-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59461269
(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460866
tert-butyl (1S)-1-[[7-[(3,4-difluorophenyl)methylcarbamoyl]-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461845
(1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461221
tert-butyl (1S)-4-methyl-1-[[5-[[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59461558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate (CID 149029699) is tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate is Cc1c(C(=O)CCC(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ccnn12.
What is the InChIKey of tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate?
The InChIKey is QFEZVGDQRLNROK-VWLOTQADSA-N. The full InChI is InChI=1S/C33H33F2N5O5/c1-18-20-8-10-25(22(20)7-6-21(18)28(41)11-12-30(42)45-33(2,3)4)39-32(44)27-16-26(38-29-13-14-37-40(27)29)31(43)36-17-19-5-9-23(34)24(35)15-19/h5-7,9,13-16,25H,8,10-12,17H2,1-4H3,(H,36,43)(H,39,44)/t25-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate?
tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate has a molecular weight of 617.65 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate is sourced from PubChem (CID 149029699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).