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

C19H16F7N5O3 — CID 137472644

IUPACN-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1CCCC[C@H]1NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H16F7N5O3/c20-13(21)15-30-29-14(34-15)8-5-9-11(27-6-8)7-31(16(9)32)12-4-2-1-3-10(12)28-17(33)18(22,23)19(24,25)26/h5-6,10,12-13H,1-4,7H2,(H,28,33)/t10-,12-/m1/s1
InChIKeyOTPOPNFYEGYICX-ZYHUDNBSSA-N
MW495.36 g/mol
LogP3.65
Rot. Bonds5

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

N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide (PubChem CID 137472644) has the molecular formula C19H16F7N5O3 and a molecular weight of 495.36 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]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide.

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]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide
PubChem CID137472644
Molecular FormulaC19H16F7N5O3
Molecular Weight495.36 g/mol
Exact Mass495.11
IUPAC NameN-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1CCCC[C@H]1NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H16F7N5O3/c20-13(21)15-30-29-14(34-15)8-5-9-11(27-6-8)7-31(16(9)32)12-4-2-1-3-10(12)28-17(33)18(22,23)19(24,25)26/h5-6,10,12-13H,1-4,7H2,(H,28,33)/t10-,12-/m1/s1
InChIKeyOTPOPNFYEGYICX-ZYHUDNBSSA-N
XLogP3.65
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 53.65
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]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide?
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]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide (CID 137472644) is N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide.
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]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide?
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]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide is O=C1c2cc(-c3nnc(C(F)F)o3)cnc2CN1[C@@H]1CCCC[C@H]1NC(=O)C(F)(F)C(F)(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]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide?
The InChIKey is OTPOPNFYEGYICX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C19H16F7N5O3/c20-13(21)15-30-29-14(34-15)8-5-9-11(27-6-8)7-31(16(9)32)12-4-2-1-3-10(12)28-17(33)18(22,23)19(24,25)26/h5-6,10,12-13H,1-4,7H2,(H,28,33)/t10-,12-/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]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide?
N-[(1R,2R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 495.36 g/mol, XLogP of 3.65, 5 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]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 137472644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).