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

C33H24ClF3N6O5 — CID 58916732

IUPAC(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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)NCc2cc(F)c(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C33H24ClF3N6O5/c1-15-17-8-9-24(19(17)7-6-18(15)33(47)48)41-32(46)27-12-26(31(45)38-13-16-10-22(35)28(37)23(36)11-16)40-29-20(14-39-43(27)29)30(44)42-25-5-3-2-4-21(25)34/h2-7,10-12,14,24H,8-9,13H2,1H3,(H,38,45)(H,41,46)(H,42,44)(H,47,48)/t24-/m0/s1
InChIKeyQTEQNYIQXNDQPE-DEOSSOPVSA-N
MW677.04 g/mol
LogP5.41
Rot. Bonds8

About (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)methylcarbamoyl]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-[(3,4,5-trifluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58916732) has the molecular formula C33H24ClF3N6O5 and a molecular weight of 677.04 g/mol. Its IUPAC name is (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58916732
Molecular FormulaC33H24ClF3N6O5
Molecular Weight677.04 g/mol
Exact Mass676.14
IUPAC Name(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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)NCc2cc(F)c(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C33H24ClF3N6O5/c1-15-17-8-9-24(19(17)7-6-18(15)33(47)48)41-32(46)27-12-26(31(45)38-13-16-10-22(35)28(37)23(36)11-16)40-29-20(14-39-43(27)29)30(44)42-25-5-3-2-4-21(25)34/h2-7,10-12,14,24H,8-9,13H2,1H3,(H,38,45)(H,41,46)(H,42,44)(H,47,48)/t24-/m0/s1
InChIKeyQTEQNYIQXNDQPE-DEOSSOPVSA-N
XLogP5.41
TPSA154.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.04
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58916732) is (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)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)NCc2cc(F)c(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12.
What is the InChIKey of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is QTEQNYIQXNDQPE-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H24ClF3N6O5/c1-15-17-8-9-24(19(17)7-6-18(15)33(47)48)41-32(46)27-12-26(31(45)38-13-16-10-22(35)28(37)23(36)11-16)40-29-20(14-39-43(27)29)30(44)42-25-5-3-2-4-21(25)34/h2-7,10-12,14,24H,8-9,13H2,1H3,(H,38,45)(H,41,46)(H,42,44)(H,47,48)/t24-/m0/s1.
What are the key properties of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4,5-trifluorophenyl)methylcarbamoyl]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-[(3,4,5-trifluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 677.04 g/mol, XLogP of 5.41, 8 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-[(3,4,5-trifluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58916732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).