(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

C33H33ClN6O6 — CID 58916615

IUPAC(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
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2(O)CCCCC2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C33H33ClN6O6/c1-18-19-11-12-24(21(19)10-9-20(18)32(44)45)38-31(43)27-15-26(30(42)35-17-33(46)13-5-2-6-14-33)37-28-22(16-36-40(27)28)29(41)39-25-8-4-3-7-23(25)34/h3-4,7-10,15-16,24,46H,2,5-6,11-14,17H2,1H3,(H,35,42)(H,38,43)(H,39,41)(H,44,45)/t24-/m0/s1
InChIKeyUPLTYHNPYYGNGN-DEOSSOPVSA-N
MW645.12 g/mol
LogP4.48
Rot. Bonds8

About (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

(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 (PubChem CID 58916615) has the molecular formula C33H33ClN6O6 and a molecular weight of 645.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58916615
Molecular FormulaC33H33ClN6O6
Molecular Weight645.12 g/mol
Exact Mass644.22
IUPAC Name(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
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2(O)CCCCC2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
InChIInChI=1S/C33H33ClN6O6/c1-18-19-11-12-24(21(19)10-9-20(18)32(44)45)38-31(43)27-15-26(30(42)35-17-33(46)13-5-2-6-14-33)37-28-22(16-36-40(27)28)29(41)39-25-8-4-3-7-23(25)34/h3-4,7-10,15-16,24,46H,2,5-6,11-14,17H2,1H3,(H,35,42)(H,38,43)(H,39,41)(H,44,45)/t24-/m0/s1
InChIKeyUPLTYHNPYYGNGN-DEOSSOPVSA-N
XLogP4.48
TPSA175.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.12
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2(O)CCCCC2)nc2c(C(=O)Nc3ccccc3Cl)cnn12.
What is the InChIKey of (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?
The InChIKey is UPLTYHNPYYGNGN-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H33ClN6O6/c1-18-19-11-12-24(21(19)10-9-20(18)32(44)45)38-31(43)27-15-26(30(42)35-17-33(46)13-5-2-6-14-33)37-28-22(16-36-40(27)28)29(41)39-25-8-4-3-7-23(25)34/h3-4,7-10,15-16,24,46H,2,5-6,11-14,17H2,1H3,(H,35,42)(H,38,43)(H,39,41)(H,44,45)/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 645.12 g/mol, XLogP of 4.48, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58916615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).