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

C30H28FN5O4 — CID 15958186

IUPAC(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12
InChIInChI=1S/C30H28FN5O4/c31-20-8-6-17(7-9-20)23-15-33-28-24(16-34-36(28)27(23)18-4-2-1-3-5-18)29(38)35-26(30(39)40)12-19-14-32-25-11-10-21(37)13-22(19)25/h6-11,13-16,18,26,32,37H,1-5,12H2,(H,35,38)(H,39,40)/t26-/m0/s1
InChIKeyBFQAEADLGPAQEI-SANMLTNESA-N
MW541.58 g/mol
LogP5.20
Rot. Bonds7

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

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 15958186) has the molecular formula C30H28FN5O4 and a molecular weight of 541.58 g/mol. Its IUPAC name is (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID15958186
Molecular FormulaC30H28FN5O4
Molecular Weight541.58 g/mol
Exact Mass541.21
IUPAC Name(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12
InChIInChI=1S/C30H28FN5O4/c31-20-8-6-17(7-9-20)23-15-33-28-24(16-34-36(28)27(23)18-4-2-1-3-5-18)29(38)35-26(30(39)40)12-19-14-32-25-11-10-21(37)13-22(19)25/h6-11,13-16,18,26,32,37H,1-5,12H2,(H,35,38)(H,39,40)/t26-/m0/s1
InChIKeyBFQAEADLGPAQEI-SANMLTNESA-N
XLogP5.20
TPSA132.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776786
(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 15958171
(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15958172
N-[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15958192
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 45102785
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45487861
2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 129012385
US10172858, Table 2.31
CID 136088620
(2S)-2-[[6-(4-benzyloxyphenyl)-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid
CID 15958060
(2S)-2-[(7-cyclohexyl-6-phenyl-pyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 15958111
Tryptophan, N-[[7-cyclohexyl-6-(3,4-difluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl]-
CID 15958151
2-[[7-cyclohexyl-6-(3-furyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15958161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 15958186) is (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12.
What is the InChIKey of (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is BFQAEADLGPAQEI-SANMLTNESA-N. The full InChI is InChI=1S/C30H28FN5O4/c31-20-8-6-17(7-9-20)23-15-33-28-24(16-34-36(28)27(23)18-4-2-1-3-5-18)29(38)35-26(30(39)40)12-19-14-32-25-11-10-21(37)13-22(19)25/h6-11,13-16,18,26,32,37H,1-5,12H2,(H,35,38)(H,39,40)/t26-/m0/s1.
What are the key properties of (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 541.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 15958186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).