(2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid

C37H35N5O4 — CID 15958060

IUPAC(2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12
InChIInChI=1S/C37H35N5O4/c43-36(41-33(37(44)45)20-28-19-27-13-7-8-14-32(27)40-28)31-22-39-42-34(26-11-5-2-6-12-26)30(21-38-35(31)42)25-15-17-29(18-16-25)46-23-24-9-3-1-4-10-24/h1,3-4,7-10,13-19,21-22,26,33,40H,2,5-6,11-12,20,23H2,(H,41,43)(H,44,45)/t33-/m0/s1
InChIKeyYMVMRUGCBFCUEV-XIFFEERXSA-N
MW613.72 g/mol
LogP6.93
Rot. Bonds10

About (2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid

(2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid (PubChem CID 15958060) has the molecular formula C37H35N5O4 and a molecular weight of 613.72 g/mol. Its IUPAC name is (2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid
PubChem CID15958060
Molecular FormulaC37H35N5O4
Molecular Weight613.72 g/mol
Exact Mass613.27
IUPAC Name(2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12
InChIInChI=1S/C37H35N5O4/c43-36(41-33(37(44)45)20-28-19-27-13-7-8-14-32(27)40-28)31-22-39-42-34(26-11-5-2-6-12-26)30(21-38-35(31)42)25-15-17-29(18-16-25)46-23-24-9-3-1-4-10-24/h1,3-4,7-10,13-19,21-22,26,33,40H,2,5-6,11-12,20,23H2,(H,41,43)(H,44,45)/t33-/m0/s1
InChIKeyYMVMRUGCBFCUEV-XIFFEERXSA-N
XLogP6.93
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The IUPAC name of (2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid (CID 15958060) is (2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid is O=C(N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12.
What is the InChIKey of (2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid?
The InChIKey is YMVMRUGCBFCUEV-XIFFEERXSA-N. The full InChI is InChI=1S/C37H35N5O4/c43-36(41-33(37(44)45)20-28-19-27-13-7-8-14-32(27)40-28)31-22-39-42-34(26-11-5-2-6-12-26)30(21-38-35(31)42)25-15-17-29(18-16-25)46-23-24-9-3-1-4-10-24/h1,3-4,7-10,13-19,21-22,26,33,40H,2,5-6,11-12,20,23H2,(H,41,43)(H,44,45)/t33-/m0/s1.
What are the key properties of (2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid?
(2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid has a molecular weight of 613.72 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 15958060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).