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

C30H28FN5O3 — CID 45487861

IUPAC(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12
InChIInChI=1S/C30H28FN5O3/c31-21-12-10-18(11-13-21)23-16-33-28-24(17-34-36(28)27(23)19-6-2-1-3-7-19)29(37)35-26(30(38)39)14-20-15-32-25-9-5-4-8-22(20)25/h4-5,8-13,15-17,19,26,32H,1-3,6-7,14H2,(H,35,37)(H,38,39)/t26-/m0/s1
InChIKeyVRXKLVPUFKAKLK-SANMLTNESA-N
MW525.58 g/mol
LogP5.49
Rot. Bonds7

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

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 45487861) has the molecular formula C30H28FN5O3 and a molecular weight of 525.58 g/mol. Its IUPAC name is (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(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-(1H-indol-3-yl)propanoic acid
PubChem CID45487861
Molecular FormulaC30H28FN5O3
Molecular Weight525.58 g/mol
Exact Mass525.22
IUPAC Name(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12
InChIInChI=1S/C30H28FN5O3/c31-21-12-10-18(11-13-21)23-16-33-28-24(17-34-36(28)27(23)19-6-2-1-3-7-19)29(37)35-26(30(38)39)14-20-15-32-25-9-5-4-8-22(20)25/h4-5,8-13,15-17,19,26,32H,1-3,6-7,14H2,(H,35,37)(H,38,39)/t26-/m0/s1
InChIKeyVRXKLVPUFKAKLK-SANMLTNESA-N
XLogP5.49
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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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-(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-(1H-indol-3-yl)propanoic acid (CID 45487861) is (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(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-(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-(1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)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-(1H-indol-3-yl)propanoic acid?
The InChIKey is VRXKLVPUFKAKLK-SANMLTNESA-N. The full InChI is InChI=1S/C30H28FN5O3/c31-21-12-10-18(11-13-21)23-16-33-28-24(17-34-36(28)27(23)19-6-2-1-3-7-19)29(37)35-26(30(38)39)14-20-15-32-25-9-5-4-8-22(20)25/h4-5,8-13,15-17,19,26,32H,1-3,6-7,14H2,(H,35,37)(H,38,39)/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-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 525.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 45487861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).