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

C32H31ClN6O5 — CID 58916608

IUPAC(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylcarbamoyl)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)NC2CCCCC2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C32H31ClN6O5/c1-17-19-13-14-24(21(19)12-11-20(17)32(43)44)37-31(42)27-15-26(30(41)35-18-7-3-2-4-8-18)36-28-22(16-34-39(27)28)29(40)38-25-10-6-5-9-23(25)33/h5-6,9-12,15-16,18,24H,2-4,7-8,13-14H2,1H3,(H,35,41)(H,37,42)(H,38,40)(H,43,44)/t24-/m0/s1
InChIKeyAHQYIYBOLADKAE-DEOSSOPVSA-N
MW615.09 g/mol
LogP5.12
Rot. Bonds7

About (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylcarbamoyl)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-(cyclohexylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58916608) has the molecular formula C32H31ClN6O5 and a molecular weight of 615.09 g/mol. Its IUPAC name is (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylcarbamoyl)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-(cyclohexylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58916608
Molecular FormulaC32H31ClN6O5
Molecular Weight615.09 g/mol
Exact Mass614.20
IUPAC Name(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylcarbamoyl)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)NC2CCCCC2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C32H31ClN6O5/c1-17-19-13-14-24(21(19)12-11-20(17)32(43)44)37-31(42)27-15-26(30(41)35-18-7-3-2-4-8-18)36-28-22(16-34-39(27)28)29(40)38-25-10-6-5-9-23(25)33/h5-6,9-12,15-16,18,24H,2-4,7-8,13-14H2,1H3,(H,35,41)(H,37,42)(H,38,40)(H,43,44)/t24-/m0/s1
InChIKeyAHQYIYBOLADKAE-DEOSSOPVSA-N
XLogP5.12
TPSA154.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.09
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylcarbamoyl)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

(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(1-hydroxycyclohexyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58916615
(1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25018382
tert-butyl (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 58916556
(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462998
(1S)-1-[[3-[(4-chlorophenyl)carbamoyl]-5-(cycloheptylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25019166
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-N-(2-chlorophenyl)-5-N-[(3,4,5-trifluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide
CID 58916644
7-[[[(1S)-5-carboxy-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-[(2-chlorophenyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 25054315
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine-3,5,7-tricarboxamide;(1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 159542139
(1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 25054036
(1S)-1-[[5-[(3-acetamido-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461099
(1S)-1-[[5-[[(1R)-1-cyclohexylethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462283
2-chloroaniline;5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 160744086

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylcarbamoyl)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-(cyclohexylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58916608) is (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylcarbamoyl)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-(cyclohexylcarbamoyl)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-(cyclohexylcarbamoyl)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)NC2CCCCC2)nc2c(C(=O)Nc3ccccc3Cl)cnn12.
What is the InChIKey of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is AHQYIYBOLADKAE-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H31ClN6O5/c1-17-19-13-14-24(21(19)12-11-20(17)32(43)44)37-31(42)27-15-26(30(41)35-18-7-3-2-4-8-18)36-28-22(16-34-39(27)28)29(40)38-25-10-6-5-9-23(25)33/h5-6,9-12,15-16,18,24H,2-4,7-8,13-14H2,1H3,(H,35,41)(H,37,42)(H,38,40)(H,43,44)/t24-/m0/s1.
What are the key properties of (1S)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-(cyclohexylcarbamoyl)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-(cyclohexylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 615.09 g/mol, XLogP of 5.12, 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-(cyclohexylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58916608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).