1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one

C23H26F2N6O3 — CID 146572596

IUPAC1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
SMILESCNc1cc(Nc2cccn(C3CC(F)(F)C3)c2=O)nc2c(C(=O)C[C@@H]3CC[C@H]3OC)cnn12
InChIInChI=1S/C23H26F2N6O3/c1-26-20-9-19(28-16-4-3-7-30(22(16)33)14-10-23(24,25)11-14)29-21-15(12-27-31(20)21)17(32)8-13-5-6-18(13)34-2/h3-4,7,9,12-14,18,26H,5-6,8,10-11H2,1-2H3,(H,28,29)/t13-,18+/m0/s1
InChIKeyGUJFACZHZKXLHF-SCLBCKFNSA-N
MW472.50 g/mol
LogP3.64
Rot. Bonds8

About 1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one

1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one (PubChem CID 146572596) has the molecular formula C23H26F2N6O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
PubChem CID146572596
Molecular FormulaC23H26F2N6O3
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Name1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
SMILESCNc1cc(Nc2cccn(C3CC(F)(F)C3)c2=O)nc2c(C(=O)C[C@@H]3CC[C@H]3OC)cnn12
InChIInChI=1S/C23H26F2N6O3/c1-26-20-9-19(28-16-4-3-7-30(22(16)33)14-10-23(24,25)11-14)29-21-15(12-27-31(20)21)17(32)8-13-5-6-18(13)34-2/h3-4,7,9,12-14,18,26H,5-6,8,10-11H2,1-2H3,(H,28,29)/t13-,18+/m0/s1
InChIKeyGUJFACZHZKXLHF-SCLBCKFNSA-N
XLogP3.64
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one (CID 146572596) is 1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one is CNc1cc(Nc2cccn(C3CC(F)(F)C3)c2=O)nc2c(C(=O)C[C@@H]3CC[C@H]3OC)cnn12.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?
The InChIKey is GUJFACZHZKXLHF-SCLBCKFNSA-N. The full InChI is InChI=1S/C23H26F2N6O3/c1-26-20-9-19(28-16-4-3-7-30(22(16)33)14-10-23(24,25)11-14)29-21-15(12-27-31(20)21)17(32)8-13-5-6-18(13)34-2/h3-4,7,9,12-14,18,26H,5-6,8,10-11H2,1-2H3,(H,28,29)/t13-,18+/m0/s1.
What are the key properties of 1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one?
1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one has a molecular weight of 472.50 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one is sourced from PubChem (CID 146572596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).