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

C33H27F2N5O6S — CID 70947763

IUPAC(1S)-1-[[3-(benzenesulfonylmethyl)-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(CS(=O)(=O)c3ccccc3)cnn12
InChIInChI=1S/C33H27F2N5O6S/c1-18-22-10-12-27(24(22)9-8-23(18)33(43)44)39-32(42)29-14-28(31(41)36-15-19-7-11-25(34)26(35)13-19)38-30-20(16-37-40(29)30)17-47(45,46)21-5-3-2-4-6-21/h2-9,11,13-14,16,27H,10,12,15,17H2,1H3,(H,36,41)(H,39,42)(H,43,44)/t27-/m0/s1
InChIKeyYSLKOVAYSNAOHG-MHZLTWQESA-N
MW659.67 g/mol
LogP4.34
Rot. Bonds9

About (1S)-1-[[3-(benzenesulfonylmethyl)-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-(benzenesulfonylmethyl)-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 70947763) has the molecular formula C33H27F2N5O6S and a molecular weight of 659.67 g/mol. Its IUPAC name is (1S)-1-[[3-(benzenesulfonylmethyl)-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-(benzenesulfonylmethyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID70947763
Molecular FormulaC33H27F2N5O6S
Molecular Weight659.67 g/mol
Exact Mass659.17
IUPAC Name(1S)-1-[[3-(benzenesulfonylmethyl)-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(CS(=O)(=O)c3ccccc3)cnn12
InChIInChI=1S/C33H27F2N5O6S/c1-18-22-10-12-27(24(22)9-8-23(18)33(43)44)39-32(42)29-14-28(31(41)36-15-19-7-11-25(34)26(35)13-19)38-30-20(16-37-40(29)30)17-47(45,46)21-5-3-2-4-6-21/h2-9,11,13-14,16,27H,10,12,15,17H2,1H3,(H,36,41)(H,39,42)(H,43,44)/t27-/m0/s1
InChIKeyYSLKOVAYSNAOHG-MHZLTWQESA-N
XLogP4.34
TPSA159.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.67
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-(benzenesulfonylmethyl)-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-(benzenesulfonylmethyl)-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 70947763) is (1S)-1-[[3-(benzenesulfonylmethyl)-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-(benzenesulfonylmethyl)-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-(benzenesulfonylmethyl)-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(CS(=O)(=O)c3ccccc3)cnn12.
What is the InChIKey of (1S)-1-[[3-(benzenesulfonylmethyl)-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 YSLKOVAYSNAOHG-MHZLTWQESA-N. The full InChI is InChI=1S/C33H27F2N5O6S/c1-18-22-10-12-27(24(22)9-8-23(18)33(43)44)39-32(42)29-14-28(31(41)36-15-19-7-11-25(34)26(35)13-19)38-30-20(16-37-40(29)30)17-47(45,46)21-5-3-2-4-6-21/h2-9,11,13-14,16,27H,10,12,15,17H2,1H3,(H,36,41)(H,39,42)(H,43,44)/t27-/m0/s1.
What are the key properties of (1S)-1-[[3-(benzenesulfonylmethyl)-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-(benzenesulfonylmethyl)-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 659.67 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-(benzenesulfonylmethyl)-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 70947763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).