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

C36H33F2N7O5 — CID 59462005

IUPACtert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)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)Nc3cccnc3)cnn12
InChIInChI=1S/C36H33F2N7O5/c1-19-22-10-12-28(24(22)9-8-23(19)35(49)50-36(2,3)4)44-34(48)30-15-29(33(47)40-16-20-7-11-26(37)27(38)14-20)43-31-25(18-41-45(30)31)32(46)42-21-6-5-13-39-17-21/h5-9,11,13-15,17-18,28H,10,12,16H2,1-4H3,(H,40,47)(H,42,46)(H,44,48)/t28-/m0/s1
InChIKeyDBHRQCRJDUXIJU-NDEPHWFRSA-N
MW681.70 g/mol
LogP5.27
Rot. Bonds8

About tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)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-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 59462005) has the molecular formula C36H33F2N7O5 and a molecular weight of 681.70 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)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-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID59462005
Molecular FormulaC36H33F2N7O5
Molecular Weight681.70 g/mol
Exact Mass681.25
IUPAC Nametert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)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)Nc3cccnc3)cnn12
InChIInChI=1S/C36H33F2N7O5/c1-19-22-10-12-28(24(22)9-8-23(19)35(49)50-36(2,3)4)44-34(48)30-15-29(33(47)40-16-20-7-11-26(37)27(38)14-20)43-31-25(18-41-45(30)31)32(46)42-21-6-5-13-39-17-21/h5-9,11,13-15,17-18,28H,10,12,16H2,1-4H3,(H,40,47)(H,42,46)(H,44,48)/t28-/m0/s1
InChIKeyDBHRQCRJDUXIJU-NDEPHWFRSA-N
XLogP5.27
TPSA156.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.70
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)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-(pyridin-3-ylcarbamoyl)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-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 59462005) is tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)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-(pyridin-3-ylcarbamoyl)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-(pyridin-3-ylcarbamoyl)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)Nc3cccnc3)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is DBHRQCRJDUXIJU-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H33F2N7O5/c1-19-22-10-12-28(24(22)9-8-23(19)35(49)50-36(2,3)4)44-34(48)30-15-29(33(47)40-16-20-7-11-26(37)27(38)14-20)43-31-25(18-41-45(30)31)32(46)42-21-6-5-13-39-17-21/h5-9,11,13-15,17-18,28H,10,12,16H2,1-4H3,(H,40,47)(H,42,46)(H,44,48)/t28-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)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-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 681.70 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(pyridin-3-ylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 59462005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).