N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide

C19H15F8N5O3 — CID 138598199

IUPACN-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1CCC(F)(F)C[C@H]1NC(=O)C(F)(F)C(F)F
InChIInChI=1S/C19H15F8N5O3/c20-12(21)14-31-30-13(35-14)7-3-8-10(28-5-7)6-32(15(8)33)11-1-2-18(24,25)4-9(11)29-17(34)19(26,27)16(22)23/h3,5,9,11-12,16H,1-2,4,6H2,(H,29,34)/t9-,11-/m1/s1
InChIKeyBSZGIQNPYJDBKW-MWLCHTKSSA-N
MW513.35 g/mol
LogP3.60
Rot. Bonds6

About N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide

N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide (PubChem CID 138598199) has the molecular formula C19H15F8N5O3 and a molecular weight of 513.35 g/mol. Its IUPAC name is N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide
PubChem CID138598199
Molecular FormulaC19H15F8N5O3
Molecular Weight513.35 g/mol
Exact Mass513.10
IUPAC NameN-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1CCC(F)(F)C[C@H]1NC(=O)C(F)(F)C(F)F
InChIInChI=1S/C19H15F8N5O3/c20-12(21)14-31-30-13(35-14)7-3-8-10(28-5-7)6-32(15(8)33)11-1-2-18(24,25)4-9(11)29-17(34)19(26,27)16(22)23/h3,5,9,11-12,16H,1-2,4,6H2,(H,29,34)/t9-,11-/m1/s1
InChIKeyBSZGIQNPYJDBKW-MWLCHTKSSA-N
XLogP3.60
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide?
The IUPAC name of N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide (CID 138598199) is N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide.
What is the SMILES notation for N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide?
The canonical SMILES for N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide is O=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1CCC(F)(F)C[C@H]1NC(=O)C(F)(F)C(F)F.
What is the InChIKey of N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide?
The InChIKey is BSZGIQNPYJDBKW-MWLCHTKSSA-N. The full InChI is InChI=1S/C19H15F8N5O3/c20-12(21)14-31-30-13(35-14)7-3-8-10(28-5-7)6-32(15(8)33)11-1-2-18(24,25)4-9(11)29-17(34)19(26,27)16(22)23/h3,5,9,11-12,16H,1-2,4,6H2,(H,29,34)/t9-,11-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide?
N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide has a molecular weight of 513.35 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-5,5-difluorocyclohexyl]-2,2,3,3-tetrafluoropropanamide is sourced from PubChem (CID 138598199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).