(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

C34H35ClN6O5 — CID 25019166

IUPAC(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
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2CCCCCC2)nc2c(C(=O)Nc3ccc(Cl)cc3)cnn12
InChIInChI=1S/C34H35ClN6O5/c1-19-23-14-15-27(25(23)13-12-24(19)34(45)46)40-33(44)29-16-28(32(43)36-17-20-6-4-2-3-5-7-20)39-30-26(18-37-41(29)30)31(42)38-22-10-8-21(35)9-11-22/h8-13,16,18,20,27H,2-7,14-15,17H2,1H3,(H,36,43)(H,38,42)(H,40,44)(H,45,46)/t27-/m0/s1
InChIKeyVQYBSBQYLNFTJO-MHZLTWQESA-N
MW643.14 g/mol
LogP5.76
Rot. Bonds8

About (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

(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 (PubChem CID 25019166) has the molecular formula C34H35ClN6O5 and a molecular weight of 643.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25019166
Molecular FormulaC34H35ClN6O5
Molecular Weight643.14 g/mol
Exact Mass642.24
IUPAC Name(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
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2CCCCCC2)nc2c(C(=O)Nc3ccc(Cl)cc3)cnn12
InChIInChI=1S/C34H35ClN6O5/c1-19-23-14-15-27(25(23)13-12-24(19)34(45)46)40-33(44)29-16-28(32(43)36-17-20-6-4-2-3-5-7-20)39-30-26(18-37-41(29)30)31(42)38-22-10-8-21(35)9-11-22/h8-13,16,18,20,27H,2-7,14-15,17H2,1H3,(H,36,43)(H,38,42)(H,40,44)(H,45,46)/t27-/m0/s1
InChIKeyVQYBSBQYLNFTJO-MHZLTWQESA-N
XLogP5.76
TPSA154.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2CCCCCC2)nc2c(C(=O)Nc3ccc(Cl)cc3)cnn12.
What is the InChIKey of (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?
The InChIKey is VQYBSBQYLNFTJO-MHZLTWQESA-N. The full InChI is InChI=1S/C34H35ClN6O5/c1-19-23-14-15-27(25(23)13-12-24(19)34(45)46)40-33(44)29-16-28(32(43)36-17-20-6-4-2-3-5-7-20)39-30-26(18-37-41(29)30)31(42)38-22-10-8-21(35)9-11-22/h8-13,16,18,20,27H,2-7,14-15,17H2,1H3,(H,36,43)(H,38,42)(H,40,44)(H,45,46)/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 643.14 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25019166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).