(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-carboxylic acid

C32H24ClFN6O5 — CID 58916571

IUPAC(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-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)Nc2cccc(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C32H24ClFN6O5/c1-16-19-11-12-24(21(19)10-9-20(16)32(44)45)38-31(43)27-14-26(30(42)36-18-6-4-5-17(34)13-18)37-28-22(15-35-40(27)28)29(41)39-25-8-3-2-7-23(25)33/h2-10,13-15,24H,11-12H2,1H3,(H,36,42)(H,38,43)(H,39,41)(H,44,45)/t24-/m0/s1
InChIKeyCEPLBHFUEPYZNW-DEOSSOPVSA-N
MW627.03 g/mol
LogP5.45
Rot. Bonds7

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 58916571) has the molecular formula C32H24ClFN6O5 and a molecular weight of 627.03 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID58916571
Molecular FormulaC32H24ClFN6O5
Molecular Weight627.03 g/mol
Exact Mass626.15
IUPAC Name(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-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)Nc2cccc(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C32H24ClFN6O5/c1-16-19-11-12-24(21(19)10-9-20(16)32(44)45)38-31(43)27-14-26(30(42)36-18-6-4-5-17(34)13-18)37-28-22(15-35-40(27)28)29(41)39-25-8-3-2-7-23(25)33/h2-10,13-15,24H,11-12H2,1H3,(H,36,42)(H,38,43)(H,39,41)(H,44,45)/t24-/m0/s1
InChIKeyCEPLBHFUEPYZNW-DEOSSOPVSA-N
XLogP5.45
TPSA154.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.03
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 58916571) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)Nc2cccc(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is CEPLBHFUEPYZNW-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H24ClFN6O5/c1-16-19-11-12-24(21(19)10-9-20(16)32(44)45)38-31(43)27-14-26(30(42)36-18-6-4-5-17(34)13-18)37-28-22(15-35-40(27)28)29(41)39-25-8-3-2-7-23(25)33/h2-10,13-15,24H,11-12H2,1H3,(H,36,42)(H,38,43)(H,39,41)(H,44,45)/t24-/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 627.03 g/mol, XLogP of 5.45, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 58916571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).