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

C39H36F2N6O5 — CID 59460987

IUPACtert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)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(F)c2)nc2c(C(=O)N3CCc4ccccc43)cnn12
InChIInChI=1S/C39H36F2N6O5/c1-21-24-12-14-30(26(24)11-10-25(21)38(51)52-39(2,3)4)45-36(49)33-18-31(35(48)42-19-22-9-13-28(40)29(41)17-22)44-34-27(20-43-47(33)34)37(50)46-16-15-23-7-5-6-8-32(23)46/h5-11,13,17-18,20,30H,12,14-16,19H2,1-4H3,(H,42,48)(H,45,49)/t30-/m0/s1
InChIKeyDWOCFUWUDZTRLQ-PMERELPUSA-N
MW706.75 g/mol
LogP5.82
Rot. Bonds7

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

tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59460987) has the molecular formula C39H36F2N6O5 and a molecular weight of 706.75 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59460987
Molecular FormulaC39H36F2N6O5
Molecular Weight706.75 g/mol
Exact Mass706.27
IUPAC Nametert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)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(F)c2)nc2c(C(=O)N3CCc4ccccc43)cnn12
InChIInChI=1S/C39H36F2N6O5/c1-21-24-12-14-30(26(24)11-10-25(21)38(51)52-39(2,3)4)45-36(49)33-18-31(35(48)42-19-22-9-13-28(40)29(41)17-22)44-34-27(20-43-47(33)34)37(50)46-16-15-23-7-5-6-8-32(23)46/h5-11,13,17-18,20,30H,12,14-16,19H2,1-4H3,(H,42,48)(H,45,49)/t30-/m0/s1
InChIKeyDWOCFUWUDZTRLQ-PMERELPUSA-N
XLogP5.82
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.75
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)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-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59460987) is tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)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-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)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-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)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(F)c2)nc2c(C(=O)N3CCc4ccccc43)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is DWOCFUWUDZTRLQ-PMERELPUSA-N. The full InChI is InChI=1S/C39H36F2N6O5/c1-21-24-12-14-30(26(24)11-10-25(21)38(51)52-39(2,3)4)45-36(49)33-18-31(35(48)42-19-22-9-13-28(40)29(41)17-22)44-34-27(20-43-47(33)34)37(50)46-16-15-23-7-5-6-8-32(23)46/h5-11,13,17-18,20,30H,12,14-16,19H2,1-4H3,(H,42,48)(H,45,49)/t30-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 706.75 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(2,3-dihydroindole-1-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59460987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).