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

C38H36F2N6O5 — CID 59461090

IUPACtert-butyl (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)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(F)c2)nc2c(C(=O)NCc3ccccc3)cnn12
InChIInChI=1S/C38H36F2N6O5/c1-21-24-13-15-30(26(24)12-11-25(21)37(50)51-38(2,3)4)45-36(49)32-17-31(35(48)42-19-23-10-14-28(39)29(40)16-23)44-33-27(20-43-46(32)33)34(47)41-18-22-8-6-5-7-9-22/h5-12,14,16-17,20,30H,13,15,18-19H2,1-4H3,(H,41,47)(H,42,48)(H,45,49)/t30-/m0/s1
InChIKeyXHWMEYLKQYXJGU-PMERELPUSA-N
MW694.74 g/mol
LogP5.55
Rot. Bonds9

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

tert-butyl (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59461090) has the molecular formula C38H36F2N6O5 and a molecular weight of 694.74 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)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-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59461090
Molecular FormulaC38H36F2N6O5
Molecular Weight694.74 g/mol
Exact Mass694.27
IUPAC Nametert-butyl (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)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(F)c2)nc2c(C(=O)NCc3ccccc3)cnn12
InChIInChI=1S/C38H36F2N6O5/c1-21-24-13-15-30(26(24)12-11-25(21)37(50)51-38(2,3)4)45-36(49)32-17-31(35(48)42-19-23-10-14-28(39)29(40)16-23)44-33-27(20-43-46(32)33)34(47)41-18-22-8-6-5-7-9-22/h5-12,14,16-17,20,30H,13,15,18-19H2,1-4H3,(H,41,47)(H,42,48)(H,45,49)/t30-/m0/s1
InChIKeyXHWMEYLKQYXJGU-PMERELPUSA-N
XLogP5.55
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.74
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)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-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59461090) is tert-butyl (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)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-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)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-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)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(F)c2)nc2c(C(=O)NCc3ccccc3)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is XHWMEYLKQYXJGU-PMERELPUSA-N. The full InChI is InChI=1S/C38H36F2N6O5/c1-21-24-13-15-30(26(24)12-11-25(21)37(50)51-38(2,3)4)45-36(49)32-17-31(35(48)42-19-23-10-14-28(39)29(40)16-23)44-33-27(20-43-46(32)33)34(47)41-18-22-8-6-5-7-9-22/h5-12,14,16-17,20,30H,13,15,18-19H2,1-4H3,(H,41,47)(H,42,48)(H,45,49)/t30-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 694.74 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[3-(benzylcarbamoyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59461090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).