(2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

C26H28FN7O4 — CID 87129473

IUPAC(2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESCC(=O)c1c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3ccc(-c4cnn(CCO)c4)nc3)cnn2c1N
InChIInChI=1S/C26H28FN7O4/c1-14(36)21-23(16-4-2-15(3-5-16)22(27)26(37)38)32-25-19(12-31-34(25)24(21)28)17-6-7-20(29-10-17)18-11-30-33(13-18)8-9-35/h6-7,10-13,15-16,22,35H,2-5,8-9,28H2,1H3,(H,37,38)/t15?,16?,22-/m0/s1
InChIKeyPBJYXOQSABESIE-LGHDPPOTSA-N
MW521.55 g/mol
LogP3.13
Rot. Bonds8

About (2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

(2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 87129473) has the molecular formula C26H28FN7O4 and a molecular weight of 521.55 g/mol. Its IUPAC name is (2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID87129473
Molecular FormulaC26H28FN7O4
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Name(2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESCC(=O)c1c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3ccc(-c4cnn(CCO)c4)nc3)cnn2c1N
InChIInChI=1S/C26H28FN7O4/c1-14(36)21-23(16-4-2-15(3-5-16)22(27)26(37)38)32-25-19(12-31-34(25)24(21)28)17-6-7-20(29-10-17)18-11-30-33(13-18)8-9-35/h6-7,10-13,15-16,22,35H,2-5,8-9,28H2,1H3,(H,37,38)/t15?,16?,22-/m0/s1
InChIKeyPBJYXOQSABESIE-LGHDPPOTSA-N
XLogP3.13
TPSA161.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The IUPAC name of (2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 87129473) is (2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.
What is the SMILES notation for (2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The canonical SMILES for (2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is CC(=O)c1c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3ccc(-c4cnn(CCO)c4)nc3)cnn2c1N.
What is the InChIKey of (2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is PBJYXOQSABESIE-LGHDPPOTSA-N. The full InChI is InChI=1S/C26H28FN7O4/c1-14(36)21-23(16-4-2-15(3-5-16)22(27)26(37)38)32-25-19(12-31-34(25)24(21)28)17-6-7-20(29-10-17)18-11-30-33(13-18)8-9-35/h6-7,10-13,15-16,22,35H,2-5,8-9,28H2,1H3,(H,37,38)/t15?,16?,22-/m0/s1.
What are the key properties of (2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
(2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 521.55 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 87129473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).