1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one

C32H35FN6O5 — CID 71115608

IUPAC1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)C(C)(CO)CO)nc34)cn2)cc1F
InChIInChI=1S/C32H35FN6O5/c1-17(42)27-28(20-10-21-6-7-22(11-20)38(21)31(43)32(2,15-40)16-41)37-30-23(14-36-39(30)29(27)34)19-4-8-25(35-13-19)18-5-9-26(44-3)24(33)12-18/h4-5,8-9,12-14,20-22,40-41H,6-7,10-11,15-16,34H2,1-3H3/t20?,21-,22+
InChIKeyYGYWJGRFZPOFFM-FRIKZZABSA-N
MW602.67 g/mol
LogP3.62
Rot. Bonds8

About 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one

1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one (PubChem CID 71115608) has the molecular formula C32H35FN6O5 and a molecular weight of 602.67 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
PubChem CID71115608
Molecular FormulaC32H35FN6O5
Molecular Weight602.67 g/mol
Exact Mass602.27
IUPAC Name1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)C(C)(CO)CO)nc34)cn2)cc1F
InChIInChI=1S/C32H35FN6O5/c1-17(42)27-28(20-10-21-6-7-22(11-20)38(21)31(43)32(2,15-40)16-41)37-30-23(14-36-39(30)29(27)34)19-4-8-25(35-13-19)18-5-9-26(44-3)24(33)12-18/h4-5,8-9,12-14,20-22,40-41H,6-7,10-11,15-16,34H2,1-3H3/t20?,21-,22+
InChIKeyYGYWJGRFZPOFFM-FRIKZZABSA-N
XLogP3.62
TPSA156.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.67
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?
The IUPAC name of 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one (CID 71115608) is 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one is COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)C(C)(CO)CO)nc34)cn2)cc1F.
What is the InChIKey of 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?
The InChIKey is YGYWJGRFZPOFFM-FRIKZZABSA-N. The full InChI is InChI=1S/C32H35FN6O5/c1-17(42)27-28(20-10-21-6-7-22(11-20)38(21)31(43)32(2,15-40)16-41)37-30-23(14-36-39(30)29(27)34)19-4-8-25(35-13-19)18-5-9-26(44-3)24(33)12-18/h4-5,8-9,12-14,20-22,40-41H,6-7,10-11,15-16,34H2,1-3H3/t20?,21-,22+.
What are the key properties of 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?
1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one has a molecular weight of 602.67 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one is sourced from PubChem (CID 71115608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).