4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid

C25H24FN5O4 — CID 56849067

IUPAC4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2C(C)=O)CC1
InChIInChI=1S/C25H24FN5O4/c1-13(32)20-21(14-5-7-25(35-2,8-6-14)24(33)34)30-23-18(12-29-31(23)22(20)27)16-9-15-10-17(26)3-4-19(15)28-11-16/h3-4,9-12,14H,5-8,27H2,1-2H3,(H,33,34)
InChIKeyLJLYEVOABPVCPX-UHFFFAOYSA-N
MW477.50 g/mol
LogP4.00
Rot. Bonds5

About 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid

4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid (PubChem CID 56849067) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid
PubChem CID56849067
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2C(C)=O)CC1
InChIInChI=1S/C25H24FN5O4/c1-13(32)20-21(14-5-7-25(35-2,8-6-14)24(33)34)30-23-18(12-29-31(23)22(20)27)16-9-15-10-17(26)3-4-19(15)28-11-16/h3-4,9-12,14H,5-8,27H2,1-2H3,(H,33,34)
InChIKeyLJLYEVOABPVCPX-UHFFFAOYSA-N
XLogP4.00
TPSA132.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid (CID 56849067) is 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid is COC1(C(=O)O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2C(C)=O)CC1.
What is the InChIKey of 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid?
The InChIKey is LJLYEVOABPVCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4/c1-13(32)20-21(14-5-7-25(35-2,8-6-14)24(33)34)30-23-18(12-29-31(23)22(20)27)16-9-15-10-17(26)3-4-19(15)28-11-16/h3-4,9-12,14H,5-8,27H2,1-2H3,(H,33,34).
What are the key properties of 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid?
4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid has a molecular weight of 477.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 56849067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).