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

C37H32ClF3N6O5 — CID 58916655

IUPACtert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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)NCc2cc(F)c(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C37H32ClF3N6O5/c1-18-20-11-12-27(22(20)10-9-21(18)36(51)52-37(2,3)4)45-35(50)30-15-29(34(49)42-16-19-13-25(39)31(41)26(40)14-19)44-32-23(17-43-47(30)32)33(48)46-28-8-6-5-7-24(28)38/h5-10,13-15,17,27H,11-12,16H2,1-4H3,(H,42,49)(H,45,50)(H,46,48)/t27-/m0/s1
InChIKeyGVCYSVZDGFJVPL-MHZLTWQESA-N
MW733.15 g/mol
LogP6.66
Rot. Bonds8

About tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)methylcarbamoyl]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-[(3,4,5-trifluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58916655) has the molecular formula C37H32ClF3N6O5 and a molecular weight of 733.15 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58916655
Molecular FormulaC37H32ClF3N6O5
Molecular Weight733.15 g/mol
Exact Mass732.21
IUPAC Nametert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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)NCc2cc(F)c(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C37H32ClF3N6O5/c1-18-20-11-12-27(22(20)10-9-21(18)36(51)52-37(2,3)4)45-35(50)30-15-29(34(49)42-16-19-13-25(39)31(41)26(40)14-19)44-32-23(17-43-47(30)32)33(48)46-28-8-6-5-7-24(28)38/h5-10,13-15,17,27H,11-12,16H2,1-4H3,(H,42,49)(H,45,50)(H,46,48)/t27-/m0/s1
InChIKeyGVCYSVZDGFJVPL-MHZLTWQESA-N
XLogP6.66
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.15
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)methylcarbamoyl]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-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 58916655) is tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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)NCc2cc(F)c(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12.
What is the InChIKey of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is GVCYSVZDGFJVPL-MHZLTWQESA-N. The full InChI is InChI=1S/C37H32ClF3N6O5/c1-18-20-11-12-27(22(20)10-9-21(18)36(51)52-37(2,3)4)45-35(50)30-15-29(34(49)42-16-19-13-25(39)31(41)26(40)14-19)44-32-23(17-43-47(30)32)33(48)46-28-8-6-5-7-24(28)38/h5-10,13-15,17,27H,11-12,16H2,1-4H3,(H,42,49)(H,45,50)(H,46,48)/t27-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)methylcarbamoyl]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-[(3,4,5-trifluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 733.15 g/mol, XLogP of 6.66, 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-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58916655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).