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

C27H29FN6O4 — CID 88579214

IUPAC2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESCC(=O)c1c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccn(CCO)c4)nc3)cnn2c1N
InChIInChI=1S/C27H29FN6O4/c1-15(36)22-24(17-4-2-16(3-5-17)23(28)27(37)38)32-26-20(13-31-34(26)25(22)29)18-6-7-21(30-12-18)19-8-9-33(14-19)10-11-35/h6-9,12-14,16-17,23,35H,2-5,10-11,29H2,1H3,(H,37,38)
InChIKeyKSSXIRADOBNWHA-UHFFFAOYSA-N
MW520.57 g/mol
LogP3.73
Rot. Bonds8

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

2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 88579214) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID88579214
Molecular FormulaC27H29FN6O4
Molecular Weight520.57 g/mol
Exact Mass520.22
IUPAC Name2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESCC(=O)c1c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccn(CCO)c4)nc3)cnn2c1N
InChIInChI=1S/C27H29FN6O4/c1-15(36)22-24(17-4-2-16(3-5-17)23(28)27(37)38)32-26-20(13-31-34(26)25(22)29)18-6-7-21(30-12-18)19-8-9-33(14-19)10-11-35/h6-9,12-14,16-17,23,35H,2-5,10-11,29H2,1H3,(H,37,38)
InChIKeyKSSXIRADOBNWHA-UHFFFAOYSA-N
XLogP3.73
TPSA148.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The IUPAC name of 2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 88579214) is 2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is CC(=O)c1c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccn(CCO)c4)nc3)cnn2c1N.
What is the InChIKey of 2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is KSSXIRADOBNWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-15(36)22-24(17-4-2-16(3-5-17)23(28)27(37)38)32-26-20(13-31-34(26)25(22)29)18-6-7-21(30-12-18)19-8-9-33(14-19)10-11-35/h6-9,12-14,16-17,23,35H,2-5,10-11,29H2,1H3,(H,37,38).
What are the key properties of 2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 520.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrrol-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 88579214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).