1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide

C23H20F4N6O5 — CID 71009371

IUPAC1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide
SMILESCOc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(OC(F)(F)F)c3F)c2cn1
InChIInChI=1S/C23H20F4N6O5/c1-37-17-7-11-15(8-29-17)32(31-20(11)21(28)35)9-18(34)33-13-5-10(13)6-14(33)22(36)30-12-3-2-4-16(19(12)24)38-23(25,26)27/h2-4,7-8,10,13-14H,5-6,9H2,1H3,(H2,28,35)(H,30,36)/t10-,13-,14+/m1/s1
InChIKeyHZNNSFGEBRUAHK-HONMWMINSA-N
MW536.44 g/mol
LogP2.20
Rot. Bonds7

About 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide

1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide (PubChem CID 71009371) has the molecular formula C23H20F4N6O5 and a molecular weight of 536.44 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide
PubChem CID71009371
Molecular FormulaC23H20F4N6O5
Molecular Weight536.44 g/mol
Exact Mass536.14
IUPAC Name1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide
SMILESCOc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(OC(F)(F)F)c3F)c2cn1
InChIInChI=1S/C23H20F4N6O5/c1-37-17-7-11-15(8-29-17)32(31-20(11)21(28)35)9-18(34)33-13-5-10(13)6-14(33)22(36)30-12-3-2-4-16(19(12)24)38-23(25,26)27/h2-4,7-8,10,13-14H,5-6,9H2,1H3,(H2,28,35)(H,30,36)/t10-,13-,14+/m1/s1
InChIKeyHZNNSFGEBRUAHK-HONMWMINSA-N
XLogP2.20
TPSA141.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide (CID 71009371) is 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide is COc1cc2c(C(N)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc3cccc(OC(F)(F)F)c3F)c2cn1.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide?
The InChIKey is HZNNSFGEBRUAHK-HONMWMINSA-N. The full InChI is InChI=1S/C23H20F4N6O5/c1-37-17-7-11-15(8-29-17)32(31-20(11)21(28)35)9-18(34)33-13-5-10(13)6-14(33)22(36)30-12-3-2-4-16(19(12)24)38-23(25,26)27/h2-4,7-8,10,13-14H,5-6,9H2,1H3,(H2,28,35)(H,30,36)/t10-,13-,14+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide has a molecular weight of 536.44 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-methoxypyrazolo[3,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 71009371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).