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

C30H23F2N5O4S — CID 59462694

IUPAC(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[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(-c3cccs3)cnn12
InChIInChI=1S/C30H23F2N5O4S/c1-15-17-7-9-23(19(17)6-5-18(15)30(40)41)36-29(39)25-12-24(28(38)33-13-16-4-8-21(31)22(32)11-16)35-27-20(14-34-37(25)27)26-3-2-10-42-26/h2-6,8,10-12,14,23H,7,9,13H2,1H3,(H,33,38)(H,36,39)(H,40,41)/t23-/m0/s1
InChIKeyALZXRXILXMELLE-QHCPKHFHSA-N
MW587.61 g/mol
LogP5.09
Rot. Bonds7

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

(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59462694) has the molecular formula C30H23F2N5O4S and a molecular weight of 587.61 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59462694
Molecular FormulaC30H23F2N5O4S
Molecular Weight587.61 g/mol
Exact Mass587.14
IUPAC Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[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(-c3cccs3)cnn12
InChIInChI=1S/C30H23F2N5O4S/c1-15-17-7-9-23(19(17)6-5-18(15)30(40)41)36-29(39)25-12-24(28(38)33-13-16-4-8-21(31)22(32)11-16)35-27-20(14-34-37(25)27)26-3-2-10-42-26/h2-6,8,10-12,14,23H,7,9,13H2,1H3,(H,33,38)(H,36,39)(H,40,41)/t23-/m0/s1
InChIKeyALZXRXILXMELLE-QHCPKHFHSA-N
XLogP5.09
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59462694) is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[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-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[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(-c3cccs3)cnn12.
What is the InChIKey of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is ALZXRXILXMELLE-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H23F2N5O4S/c1-15-17-7-9-23(19(17)6-5-18(15)30(40)41)36-29(39)25-12-24(28(38)33-13-16-4-8-21(31)22(32)11-16)35-27-20(14-34-37(25)27)26-3-2-10-42-26/h2-6,8,10-12,14,23H,7,9,13H2,1H3,(H,33,38)(H,36,39)(H,40,41)/t23-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 587.61 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59462694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).