1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C18H19F2N5O3 — CID 72704274

IUPAC1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCC(F)F)c2ccccc12
InChIInChI=1S/C18H19F2N5O3/c19-14(20)7-22-18(28)13-6-9-5-12(9)25(13)15(26)8-24-11-4-2-1-3-10(11)16(23-24)17(21)27/h1-4,9,12-14H,5-8H2,(H2,21,27)(H,22,28)/t9-,12-,13+/m1/s1
InChIKeyYDJXXMKHEYVFKQ-WQAKAFBOSA-N
MW391.38 g/mol
LogP0.51
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 72704274) has the molecular formula C18H19F2N5O3 and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID72704274
Molecular FormulaC18H19F2N5O3
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCC(F)F)c2ccccc12
InChIInChI=1S/C18H19F2N5O3/c19-14(20)7-22-18(28)13-6-9-5-12(9)25(13)15(26)8-24-11-4-2-1-3-10(11)16(23-24)17(21)27/h1-4,9,12-14H,5-8H2,(H2,21,27)(H,22,28)/t9-,12-,13+/m1/s1
InChIKeyYDJXXMKHEYVFKQ-WQAKAFBOSA-N
XLogP0.51
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 72704274) is 1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCC(F)F)c2ccccc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is YDJXXMKHEYVFKQ-WQAKAFBOSA-N. The full InChI is InChI=1S/C18H19F2N5O3/c19-14(20)7-22-18(28)13-6-9-5-12(9)25(13)15(26)8-24-11-4-2-1-3-10(11)16(23-24)17(21)27/h1-4,9,12-14H,5-8H2,(H2,21,27)(H,22,28)/t9-,12-,13+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 391.38 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-(2,2-difluoroethylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 72704274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).