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

C37H34F2N6O5 — CID 58916637

IUPACtert-butyl (1S)-1-[[3-benzamido-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(NC(=O)c3ccccc3)cnn12
InChIInChI=1S/C37H34F2N6O5/c1-20-23-13-15-28(25(23)12-11-24(20)36(49)50-37(2,3)4)43-35(48)31-17-29(34(47)40-18-21-10-14-26(38)27(39)16-21)42-32-30(19-41-45(31)32)44-33(46)22-8-6-5-7-9-22/h5-12,14,16-17,19,28H,13,15,18H2,1-4H3,(H,40,47)(H,43,48)(H,44,46)/t28-/m0/s1
InChIKeyTXGVTJVNUUBRAR-NDEPHWFRSA-N
MW680.71 g/mol
LogP5.87
Rot. Bonds8

About tert-butyl (1S)-1-[[3-benzamido-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-benzamido-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58916637) has the molecular formula C37H34F2N6O5 and a molecular weight of 680.71 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-benzamido-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-benzamido-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58916637
Molecular FormulaC37H34F2N6O5
Molecular Weight680.71 g/mol
Exact Mass680.26
IUPAC Nametert-butyl (1S)-1-[[3-benzamido-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(NC(=O)c3ccccc3)cnn12
InChIInChI=1S/C37H34F2N6O5/c1-20-23-13-15-28(25(23)12-11-24(20)36(49)50-37(2,3)4)43-35(48)31-17-29(34(47)40-18-21-10-14-26(38)27(39)16-21)42-32-30(19-41-45(31)32)44-33(46)22-8-6-5-7-9-22/h5-12,14,16-17,19,28H,13,15,18H2,1-4H3,(H,40,47)(H,43,48)(H,44,46)/t28-/m0/s1
InChIKeyTXGVTJVNUUBRAR-NDEPHWFRSA-N
XLogP5.87
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.71
LogP ≤ 55.87
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-benzamido-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-benzamido-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 58916637) is tert-butyl (1S)-1-[[3-benzamido-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-benzamido-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-benzamido-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(NC(=O)c3ccccc3)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[3-benzamido-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 TXGVTJVNUUBRAR-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H34F2N6O5/c1-20-23-13-15-28(25(23)12-11-24(20)36(49)50-37(2,3)4)43-35(48)31-17-29(34(47)40-18-21-10-14-26(38)27(39)16-21)42-32-30(19-41-45(31)32)44-33(46)22-8-6-5-7-9-22/h5-12,14,16-17,19,28H,13,15,18H2,1-4H3,(H,40,47)(H,43,48)(H,44,46)/t28-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-benzamido-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-benzamido-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 680.71 g/mol, XLogP of 5.87, 8 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-benzamido-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 58916637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).