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

C25H25FN6O3 — CID 87421823

IUPAC(2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESCC(=O)c1c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N
InChIInChI=1S/C25H25FN6O3/c1-14(33)20-22(16-9-7-15(8-10-16)21(26)25(34)35)30-24-19(12-29-32(24)23(20)27)17-11-28-31(13-17)18-5-3-2-4-6-18/h2-6,11-13,15-16,21H,7-10,27H2,1H3,(H,34,35)/t15?,16?,21-/m0/s1
InChIKeyBPNMOWIGRAKOGO-BUNACBEFSA-N
MW476.51 g/mol
LogP4.06
Rot. Bonds6

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

(2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 87421823) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is (2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID87421823
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Name(2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESCC(=O)c1c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N
InChIInChI=1S/C25H25FN6O3/c1-14(33)20-22(16-9-7-15(8-10-16)21(26)25(34)35)30-24-19(12-29-32(24)23(20)27)17-11-28-31(13-17)18-5-3-2-4-6-18/h2-6,11-13,15-16,21H,7-10,27H2,1H3,(H,34,35)/t15?,16?,21-/m0/s1
InChIKeyBPNMOWIGRAKOGO-BUNACBEFSA-N
XLogP4.06
TPSA128.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The IUPAC name of (2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 87421823) is (2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)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-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The canonical SMILES for (2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is CC(=O)c1c(C2CCC([C@H](F)C(=O)O)CC2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N.
What is the InChIKey of (2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is BPNMOWIGRAKOGO-BUNACBEFSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-14(33)20-22(16-9-7-15(8-10-16)21(26)25(34)35)30-24-19(12-29-32(24)23(20)27)17-11-28-31(13-17)18-5-3-2-4-6-18/h2-6,11-13,15-16,21H,7-10,27H2,1H3,(H,34,35)/t15?,16?,21-/m0/s1.
What are the key properties of (2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
(2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 476.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 87421823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).