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

C21H22F5N5O4 — CID 137472338

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate
SMILESCC(C)(OC(=O)N[C@@H]1CCCCC1N1Cc2ncc(-c3nnc(C(F)F)o3)cc2C1=O)C(F)(F)F
InChIInChI=1S/C21H22F5N5O4/c1-20(2,21(24,25)26)35-19(33)28-12-5-3-4-6-14(12)31-9-13-11(18(31)32)7-10(8-27-13)16-29-30-17(34-16)15(22)23/h7-8,12,14-15H,3-6,9H2,1-2H3,(H,28,33)/t12-,14?/m1/s1
InChIKeyOEOPTLBYXFQFGH-PUODRLBUSA-N
MW503.43 g/mol
LogP4.40
Rot. Bonds5

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate (PubChem CID 137472338) has the molecular formula C21H22F5N5O4 and a molecular weight of 503.43 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate
PubChem CID137472338
Molecular FormulaC21H22F5N5O4
Molecular Weight503.43 g/mol
Exact Mass503.16
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate
SMILESCC(C)(OC(=O)N[C@@H]1CCCCC1N1Cc2ncc(-c3nnc(C(F)F)o3)cc2C1=O)C(F)(F)F
InChIInChI=1S/C21H22F5N5O4/c1-20(2,21(24,25)26)35-19(33)28-12-5-3-4-6-14(12)31-9-13-11(18(31)32)7-10(8-27-13)16-29-30-17(34-16)15(22)23/h7-8,12,14-15H,3-6,9H2,1-2H3,(H,28,33)/t12-,14?/m1/s1
InChIKeyOEOPTLBYXFQFGH-PUODRLBUSA-N
XLogP4.40
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate (CID 137472338) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate is CC(C)(OC(=O)N[C@@H]1CCCCC1N1Cc2ncc(-c3nnc(C(F)F)o3)cc2C1=O)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate?
The InChIKey is OEOPTLBYXFQFGH-PUODRLBUSA-N. The full InChI is InChI=1S/C21H22F5N5O4/c1-20(2,21(24,25)26)35-19(33)28-12-5-3-4-6-14(12)31-9-13-11(18(31)32)7-10(8-27-13)16-29-30-17(34-16)15(22)23/h7-8,12,14-15H,3-6,9H2,1-2H3,(H,28,33)/t12-,14?/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate has a molecular weight of 503.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1R)-2-[3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]carbamate is sourced from PubChem (CID 137472338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).