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

C36H32ClFN6O5 — CID 58916716

IUPACtert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]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)Nc2cccc(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C36H32ClFN6O5/c1-19-22-14-15-27(24(22)13-12-23(19)35(48)49-36(2,3)4)42-34(47)30-17-29(33(46)40-21-9-7-8-20(38)16-21)41-31-25(18-39-44(30)31)32(45)43-28-11-6-5-10-26(28)37/h5-13,16-18,27H,14-15H2,1-4H3,(H,40,46)(H,42,47)(H,43,45)/t27-/m0/s1
InChIKeyGQORSKBFCVIZMF-MHZLTWQESA-N
MW683.14 g/mol
LogP6.71
Rot. Bonds7

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

tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58916716) has the molecular formula C36H32ClFN6O5 and a molecular weight of 683.14 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]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-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58916716
Molecular FormulaC36H32ClFN6O5
Molecular Weight683.14 g/mol
Exact Mass682.21
IUPAC Nametert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]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)Nc2cccc(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C36H32ClFN6O5/c1-19-22-14-15-27(24(22)13-12-23(19)35(48)49-36(2,3)4)42-34(47)30-17-29(33(46)40-21-9-7-8-20(38)16-21)41-31-25(18-39-44(30)31)32(45)43-28-11-6-5-10-26(28)37/h5-13,16-18,27H,14-15H2,1-4H3,(H,40,46)(H,42,47)(H,43,45)/t27-/m0/s1
InChIKeyGQORSKBFCVIZMF-MHZLTWQESA-N
XLogP6.71
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.14
LogP ≤ 56.71
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-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]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-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 58916716) is tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]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-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]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-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]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)Nc2cccc(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is GQORSKBFCVIZMF-MHZLTWQESA-N. The full InChI is InChI=1S/C36H32ClFN6O5/c1-19-22-14-15-27(24(22)13-12-23(19)35(48)49-36(2,3)4)42-34(47)30-17-29(33(46)40-21-9-7-8-20(38)16-21)41-31-25(18-39-44(30)31)32(45)43-28-11-6-5-10-26(28)37/h5-13,16-18,27H,14-15H2,1-4H3,(H,40,46)(H,42,47)(H,43,45)/t27-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 683.14 g/mol, XLogP of 6.71, 7 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-[(2-chlorophenyl)carbamoyl]-5-[(3-fluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58916716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).