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

C32H23ClF2N6O5 — CID 25018890

IUPAC(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)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)Nc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C32H23ClF2N6O5/c1-15-17-9-11-24(19(17)8-7-18(15)32(45)46)39-31(44)27-13-26(30(43)37-16-6-10-22(34)23(35)12-16)38-28-20(14-36-41(27)28)29(42)40-25-5-3-2-4-21(25)33/h2-8,10,12-14,24H,9,11H2,1H3,(H,37,43)(H,39,44)(H,40,42)(H,45,46)/t24-/m0/s1
InChIKeyMOQNXFWXOYLCAJ-DEOSSOPVSA-N
MW645.02 g/mol
LogP5.59
Rot. Bonds7

About (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25018890) has the molecular formula C32H23ClF2N6O5 and a molecular weight of 645.02 g/mol. Its IUPAC name is (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25018890
Molecular FormulaC32H23ClF2N6O5
Molecular Weight645.02 g/mol
Exact Mass644.14
IUPAC Name(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)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)Nc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C32H23ClF2N6O5/c1-15-17-9-11-24(19(17)8-7-18(15)32(45)46)39-31(44)27-13-26(30(43)37-16-6-10-22(34)23(35)12-16)38-28-20(14-36-41(27)28)29(42)40-25-5-3-2-4-21(25)33/h2-8,10,12-14,24H,9,11H2,1H3,(H,37,43)(H,39,44)(H,40,42)(H,45,46)/t24-/m0/s1
InChIKeyMOQNXFWXOYLCAJ-DEOSSOPVSA-N
XLogP5.59
TPSA154.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.02
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

MMP Inhibitor, 6
CID 12000721
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
(1S)-1-[[3-fluoro-5-[[2-(trifluoromethyl)pyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000716
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000808
(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000810
(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000811
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000984
(1S)-1-[[2-chloro-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001073
(1S)-1-[[2-chloro-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001074
(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001168
(1S)-4-methyl-1-[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001249
(1R,2S)-1-[[3-fluoro-5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001251

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25018890) is (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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)Nc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccccc3Cl)cnn12.
What is the InChIKey of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is MOQNXFWXOYLCAJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H23ClF2N6O5/c1-15-17-9-11-24(19(17)8-7-18(15)32(45)46)39-31(44)27-13-26(30(43)37-16-6-10-22(34)23(35)12-16)38-28-20(14-36-41(27)28)29(42)40-25-5-3-2-4-21(25)33/h2-8,10,12-14,24H,9,11H2,1H3,(H,37,43)(H,39,44)(H,40,42)(H,45,46)/t24-/m0/s1.
What are the key properties of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 645.02 g/mol, XLogP of 5.59, 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-[(3,4-difluorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25018890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).