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

C38H36ClFN6O5 — CID 58916574

IUPACtert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1ccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3ncc(C(=O)Nc4ccccc4Cl)c3n2)cc1F
InChIInChI=1S/C38H36ClFN6O5/c1-20-10-11-22(16-28(20)40)18-41-35(48)31-17-32(46-33(43-31)26(19-42-46)34(47)45-30-9-7-6-8-27(30)39)36(49)44-29-15-14-23-21(2)24(12-13-25(23)29)37(50)51-38(3,4)5/h6-13,16-17,19,29H,14-15,18H2,1-5H3,(H,41,48)(H,44,49)(H,45,47)/t29-/m0/s1
InChIKeyYUCZJBMDTSAKLZ-LJAQVGFWSA-N
MW711.19 g/mol
LogP6.69
Rot. Bonds8

About tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 58916574) has the molecular formula C38H36ClFN6O5 and a molecular weight of 711.19 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID58916574
Molecular FormulaC38H36ClFN6O5
Molecular Weight711.19 g/mol
Exact Mass710.24
IUPAC Nametert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1ccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3ncc(C(=O)Nc4ccccc4Cl)c3n2)cc1F
InChIInChI=1S/C38H36ClFN6O5/c1-20-10-11-22(16-28(20)40)18-41-35(48)31-17-32(46-33(43-31)26(19-42-46)34(47)45-30-9-7-6-8-27(30)39)36(49)44-29-15-14-23-21(2)24(12-13-25(23)29)37(50)51-38(3,4)5/h6-13,16-17,19,29H,14-15,18H2,1-5H3,(H,41,48)(H,44,49)(H,45,47)/t29-/m0/s1
InChIKeyYUCZJBMDTSAKLZ-LJAQVGFWSA-N
XLogP6.69
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.19
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 58916574) is tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1ccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)n3ncc(C(=O)Nc4ccccc4Cl)c3n2)cc1F.
What is the InChIKey of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is YUCZJBMDTSAKLZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H36ClFN6O5/c1-20-10-11-22(16-28(20)40)18-41-35(48)31-17-32(46-33(43-31)26(19-42-46)34(47)45-30-9-7-6-8-27(30)39)36(49)44-29-15-14-23-21(2)24(12-13-25(23)29)37(50)51-38(3,4)5/h6-13,16-17,19,29H,14-15,18H2,1-5H3,(H,41,48)(H,44,49)(H,45,47)/t29-/m0/s1.
What are the key properties of tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 711.19 g/mol, XLogP of 6.69, 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-fluoro-4-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 58916574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).