N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C22H22F2N6O2 — CID 172774053

About N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 172774053) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 172774053
• Molecular Formula: C22H22F2N6O2
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.18
• IUPAC Name: N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: CC1(C)CC(C(=O)Nc2cnc(C(=O)NC3CC3)c(C(F)F)c2)c2cnc3ccnn3c21
• InChI: InChI=1S/C22H22F2N6O2/c1-22(2)8-14(15-10-25-16-5-6-27-30(16)18(15)22)20(31)29-12-7-13(19(23)24)17(26-9-12)21(32)28-11-3-4-11/h5-7,9-11,14,19H,3-4,8H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: NIPXHEPCVDAOSW-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The IUPAC name of N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 172774053) is N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

What is the SMILES notation for N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The canonical SMILES for N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1(C)CC(C(=O)Nc2cnc(C(=O)NC3CC3)c(C(F)F)c2)c2cnc3ccnn3c21.

What is the InChIKey of N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The InChIKey is NIPXHEPCVDAOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-22(2)8-14(15-10-25-16-5-6-27-30(16)18(15)22)20(31)29-12-7-13(19(23)24)17(26-9-12)21(32)28-11-3-4-11/h5-7,9-11,14,19H,3-4,8H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(cyclopropylcarbamoyl)-5-(difluoromethyl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 172774053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).