(2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H19FN6O2 — CID 135376738

IUPAC(2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cnn2c(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C23H19FN6O2/c1-13-9-27-30-21(8-19(29-22(13)30)15-6-16(24)12-25-10-15)28-20(23(31)32)7-14-11-26-18-5-3-2-4-17(14)18/h2-6,8-12,20,26,28H,7H2,1H3,(H,31,32)/t20-/m0/s1
InChIKeyPMUOARPRAKNSBJ-FQEVSTJZSA-N
MW430.44 g/mol
LogP3.83
Rot. Bonds6

About (2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 135376738) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is (2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID135376738
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name(2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cnn2c(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C23H19FN6O2/c1-13-9-27-30-21(8-19(29-22(13)30)15-6-16(24)12-25-10-15)28-20(23(31)32)7-14-11-26-18-5-3-2-4-17(14)18/h2-6,8-12,20,26,28H,7H2,1H3,(H,31,32)/t20-/m0/s1
InChIKeyPMUOARPRAKNSBJ-FQEVSTJZSA-N
XLogP3.83
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 135376738) is (2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid is Cc1cnn2c(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc(-c3cncc(F)c3)nc12.
What is the InChIKey of (2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is PMUOARPRAKNSBJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19FN6O2/c1-13-9-27-30-21(8-19(29-22(13)30)15-6-16(24)12-25-10-15)28-20(23(31)32)7-14-11-26-18-5-3-2-4-17(14)18/h2-6,8-12,20,26,28H,7H2,1H3,(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 430.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(5-fluoro-3-pyridinyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 135376738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).