methyl 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-carboxylate

C32H31F2N5O6 — CID 58916617

IUPACmethyl 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-carboxylate
SMILESCOC(=O)c1cnn2c(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)cc(C(=O)NCc3ccc(F)c(F)c3)nc12
InChIInChI=1S/C32H31F2N5O6/c1-16-18-9-11-24(20(18)8-7-19(16)31(43)45-32(2,3)4)38-29(41)26-13-25(37-27-21(30(42)44-5)15-36-39(26)27)28(40)35-14-17-6-10-22(33)23(34)12-17/h6-8,10,12-13,15,24H,9,11,14H2,1-5H3,(H,35,40)(H,38,41)/t24-/m0/s1
InChIKeyONNHOFBHRQNSPA-DEOSSOPVSA-N
MW619.63 g/mol
LogP4.41
Rot. Bonds7

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 58916617) has the molecular formula C32H31F2N5O6 and a molecular weight of 619.63 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Namemethyl 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-carboxylate
PubChem CID58916617
Molecular FormulaC32H31F2N5O6
Molecular Weight619.63 g/mol
Exact Mass619.22
IUPAC Namemethyl 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-carboxylate
SMILESCOC(=O)c1cnn2c(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)cc(C(=O)NCc3ccc(F)c(F)c3)nc12
InChIInChI=1S/C32H31F2N5O6/c1-16-18-9-11-24(20(18)8-7-19(16)31(43)45-32(2,3)4)38-29(41)26-13-25(37-27-21(30(42)44-5)15-36-39(26)27)28(40)35-14-17-6-10-22(33)23(34)12-17/h6-8,10,12-13,15,24H,9,11,14H2,1-5H3,(H,35,40)(H,38,41)/t24-/m0/s1
InChIKeyONNHOFBHRQNSPA-DEOSSOPVSA-N
XLogP4.41
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.63
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?
The IUPAC name of methyl 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-carboxylate (CID 58916617) is methyl 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-carboxylate.
What is the SMILES notation for methyl 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-carboxylate?
The canonical SMILES for methyl 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-carboxylate is COC(=O)c1cnn2c(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)cc(C(=O)NCc3ccc(F)c(F)c3)nc12.
What is the InChIKey of methyl 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-carboxylate?
The InChIKey is ONNHOFBHRQNSPA-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H31F2N5O6/c1-16-18-9-11-24(20(18)8-7-19(16)31(43)45-32(2,3)4)38-29(41)26-13-25(37-27-21(30(42)44-5)15-36-39(26)27)28(40)35-14-17-6-10-22(33)23(34)12-17/h6-8,10,12-13,15,24H,9,11,14H2,1-5H3,(H,35,40)(H,38,41)/t24-/m0/s1.
What are the key properties of methyl 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-carboxylate?
methyl 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-carboxylate has a molecular weight of 619.63 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-carboxylate is sourced from PubChem (CID 58916617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).