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

C32H26F2N6O6S — CID 58916717

IUPAC(1S)-1-[[3-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]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)NCc2ccc(F)c(F)c2)nc2c(NS(=O)(=O)c3ccccc3)cnn12
InChIInChI=1S/C32H26F2N6O6S/c1-17-20-10-12-25(22(20)9-8-21(17)32(43)44)38-31(42)28-14-26(30(41)35-15-18-7-11-23(33)24(34)13-18)37-29-27(16-36-40(28)29)39-47(45,46)19-5-3-2-4-6-19/h2-9,11,13-14,16,25,39H,10,12,15H2,1H3,(H,35,41)(H,38,42)(H,43,44)/t25-/m0/s1
InChIKeyIXNIPYOALFFBNC-VWLOTQADSA-N
MW660.66 g/mol
LogP4.16
Rot. Bonds9

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

(1S)-1-[[3-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58916717) has the molecular formula C32H26F2N6O6S and a molecular weight of 660.66 g/mol. Its IUPAC name is (1S)-1-[[3-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]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-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58916717
Molecular FormulaC32H26F2N6O6S
Molecular Weight660.66 g/mol
Exact Mass660.16
IUPAC Name(1S)-1-[[3-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]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)NCc2ccc(F)c(F)c2)nc2c(NS(=O)(=O)c3ccccc3)cnn12
InChIInChI=1S/C32H26F2N6O6S/c1-17-20-10-12-25(22(20)9-8-21(17)32(43)44)38-31(42)28-14-26(30(41)35-15-18-7-11-23(33)24(34)13-18)37-29-27(16-36-40(28)29)39-47(45,46)19-5-3-2-4-6-19/h2-9,11,13-14,16,25,39H,10,12,15H2,1H3,(H,35,41)(H,38,42)(H,43,44)/t25-/m0/s1
InChIKeyIXNIPYOALFFBNC-VWLOTQADSA-N
XLogP4.16
TPSA171.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.66
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]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-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58916717) is (1S)-1-[[3-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]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-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]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-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]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)NCc2ccc(F)c(F)c2)nc2c(NS(=O)(=O)c3ccccc3)cnn12.
What is the InChIKey of (1S)-1-[[3-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is IXNIPYOALFFBNC-VWLOTQADSA-N. The full InChI is InChI=1S/C32H26F2N6O6S/c1-17-20-10-12-25(22(20)9-8-21(17)32(43)44)38-31(42)28-14-26(30(41)35-15-18-7-11-23(33)24(34)13-18)37-29-27(16-36-40(28)29)39-47(45,46)19-5-3-2-4-6-19/h2-9,11,13-14,16,25,39H,10,12,15H2,1H3,(H,35,41)(H,38,42)(H,43,44)/t25-/m0/s1.
What are the key properties of (1S)-1-[[3-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[3-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 660.66 g/mol, XLogP of 4.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-(benzenesulfonamido)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58916717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).