1-[(1S,5R)-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]-2-hydroxyethanone

C29H29FN6O4 — CID 67294355

IUPAC1-[(1S,5R)-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]-2-hydroxyethanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)cc1F
InChIInChI=1S/C29H29FN6O4/c1-15(38)26-27(18-9-19-5-6-20(10-18)35(19)25(39)14-37)34-29-21(13-33-36(29)28(26)31)17-3-7-23(32-12-17)16-4-8-24(40-2)22(30)11-16/h3-4,7-8,11-13,18-20,37H,5-6,9-10,14,31H2,1-2H3/t18?,19-,20+
InChIKeyWESVMSFTLMVCPD-IHWFROFDSA-N
MW544.59 g/mol
LogP3.62
Rot. Bonds6

About 1-[(1S,5R)-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]-2-hydroxyethanone

1-[(1S,5R)-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]-2-hydroxyethanone (PubChem CID 67294355) has the molecular formula C29H29FN6O4 and a molecular weight of 544.59 g/mol. Its IUPAC name is 1-[(1S,5R)-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]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,5R)-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]-2-hydroxyethanone
PubChem CID67294355
Molecular FormulaC29H29FN6O4
Molecular Weight544.59 g/mol
Exact Mass544.22
IUPAC Name1-[(1S,5R)-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]-2-hydroxyethanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)cc1F
InChIInChI=1S/C29H29FN6O4/c1-15(38)26-27(18-9-19-5-6-20(10-18)35(19)25(39)14-37)34-29-21(13-33-36(29)28(26)31)17-3-7-23(32-12-17)16-4-8-24(40-2)22(30)11-16/h3-4,7-8,11-13,18-20,37H,5-6,9-10,14,31H2,1-2H3/t18?,19-,20+
InChIKeyWESVMSFTLMVCPD-IHWFROFDSA-N
XLogP3.62
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-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]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,5R)-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]-2-hydroxyethanone (CID 67294355) is 1-[(1S,5R)-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]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,5R)-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]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,5R)-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]-2-hydroxyethanone is COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)cc1F.
What is the InChIKey of 1-[(1S,5R)-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]-2-hydroxyethanone?
The InChIKey is WESVMSFTLMVCPD-IHWFROFDSA-N. The full InChI is InChI=1S/C29H29FN6O4/c1-15(38)26-27(18-9-19-5-6-20(10-18)35(19)25(39)14-37)34-29-21(13-33-36(29)28(26)31)17-3-7-23(32-12-17)16-4-8-24(40-2)22(30)11-16/h3-4,7-8,11-13,18-20,37H,5-6,9-10,14,31H2,1-2H3/t18?,19-,20+.
What are the key properties of 1-[(1S,5R)-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]-2-hydroxyethanone?
1-[(1S,5R)-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]-2-hydroxyethanone has a molecular weight of 544.59 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-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]-2-hydroxyethanone is sourced from PubChem (CID 67294355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).