(1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C36H32F2N6O4 — CID 59461104

IUPAC(1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccnn12
InChIInChI=1S/C36H32F2N6O4/c1-21-26-12-13-29(28(26)11-10-27(21)36(47)48)41-34(45)31-20-30(40-32-14-15-39-44(31)32)35(46)43-18-16-42(17-19-43)33(22-2-6-24(37)7-3-22)23-4-8-25(38)9-5-23/h2-11,14-15,20,29,33H,12-13,16-19H2,1H3,(H,41,45)(H,47,48)/t29-/m0/s1
InChIKeySVUSBEWUXHZWRN-LJAQVGFWSA-N
MW650.69 g/mol
LogP4.98
Rot. Bonds7

About (1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59461104) has the molecular formula C36H32F2N6O4 and a molecular weight of 650.69 g/mol. Its IUPAC name is (1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59461104
Molecular FormulaC36H32F2N6O4
Molecular Weight650.69 g/mol
Exact Mass650.25
IUPAC Name(1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccnn12
InChIInChI=1S/C36H32F2N6O4/c1-21-26-12-13-29(28(26)11-10-27(21)36(47)48)41-34(45)31-20-30(40-32-14-15-39-44(31)32)35(46)43-18-16-42(17-19-43)33(22-2-6-24(37)7-3-22)23-4-8-25(38)9-5-23/h2-11,14-15,20,29,33H,12-13,16-19H2,1H3,(H,41,45)(H,47,48)/t29-/m0/s1
InChIKeySVUSBEWUXHZWRN-LJAQVGFWSA-N
XLogP4.98
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.69
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59461104) is (1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccnn12.
What is the InChIKey of (1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is SVUSBEWUXHZWRN-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H32F2N6O4/c1-21-26-12-13-29(28(26)11-10-27(21)36(47)48)41-34(45)31-20-30(40-32-14-15-39-44(31)32)35(46)43-18-16-42(17-19-43)33(22-2-6-24(37)7-3-22)23-4-8-25(38)9-5-23/h2-11,14-15,20,29,33H,12-13,16-19H2,1H3,(H,41,45)(H,47,48)/t29-/m0/s1.
What are the key properties of (1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 650.69 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59461104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).