5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H26F2N6O3 — CID 146483190

IUPAC5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cc2c(cc1NC(=O)c1cnn3ccc(N4C[C@@H](N)CC(F)(F)C4)nc13)CC(C)(C)O2
InChIInChI=1S/C23H26F2N6O3/c1-22(2)8-13-6-16(18(33-3)7-17(13)34-22)28-21(32)15-10-27-31-5-4-19(29-20(15)31)30-11-14(26)9-23(24,25)12-30/h4-7,10,14H,8-9,11-12,26H2,1-3H3,(H,28,32)/t14-/m0/s1
InChIKeyWXMBPZODMVDUMU-AWEZNQCLSA-N
MW472.50 g/mol
LogP2.88
Rot. Bonds4

About 5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146483190) has the molecular formula C23H26F2N6O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146483190
Molecular FormulaC23H26F2N6O3
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Name5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cc2c(cc1NC(=O)c1cnn3ccc(N4C[C@@H](N)CC(F)(F)C4)nc13)CC(C)(C)O2
InChIInChI=1S/C23H26F2N6O3/c1-22(2)8-13-6-16(18(33-3)7-17(13)34-22)28-21(32)15-10-27-31-5-4-19(29-20(15)31)30-11-14(26)9-23(24,25)12-30/h4-7,10,14H,8-9,11-12,26H2,1-3H3,(H,28,32)/t14-/m0/s1
InChIKeyWXMBPZODMVDUMU-AWEZNQCLSA-N
XLogP2.88
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146483190) is 5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cc2c(cc1NC(=O)c1cnn3ccc(N4C[C@@H](N)CC(F)(F)C4)nc13)CC(C)(C)O2.
What is the InChIKey of 5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WXMBPZODMVDUMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26F2N6O3/c1-22(2)8-13-6-16(18(33-3)7-17(13)34-22)28-21(32)15-10-27-31-5-4-19(29-20(15)31)30-11-14(26)9-23(24,25)12-30/h4-7,10,14H,8-9,11-12,26H2,1-3H3,(H,28,32)/t14-/m0/s1.
What are the key properties of 5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S)-5-amino-3,3-difluoropiperidin-1-yl]-N-(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146483190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).