N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

C27H31ClF2N6O4 — CID 135373637

About N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide

N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (PubChem CID 135373637) has the molecular formula C27H31ClF2N6O4 and a molecular weight of 577.03 g/mol. Its IUPAC name is N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
• PubChem CID: 135373637
• Molecular Formula: C27H31ClF2N6O4
• Molecular Weight: 577.03 g/mol
• Exact Mass: 576.21
• IUPAC Name: N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
• SMILES: CC(C)(N)C(=O)NC(COc1ccccc1Cl)C(=O)N1CCC2=NN(CC(F)F)C(=O)[C@]2(Cc2ccccn2)C1
• InChI: InChI=1S/C27H31ClF2N6O4/c1-26(2,31)24(38)33-19(15-40-20-9-4-3-8-18(20)28)23(37)35-12-10-21-27(16-35,13-17-7-5-6-11-32-17)25(39)36(34-21)14-22(29)30/h3-9,11,19,22H,10,12-16,31H2,1-2H3,(H,33,38)/t19?,27-/m1/s1
• InChIKey: VOQWKWGMNIGVAS-MLARANPPSA-N
• XLogP: 2.26
• TPSA: 130.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.03
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

The IUPAC name of N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide (CID 135373637) is N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide.

What is the SMILES notation for N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

The canonical SMILES for N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is CC(C)(N)C(=O)NC(COc1ccccc1Cl)C(=O)N1CCC2=NN(CC(F)F)C(=O)[C@]2(Cc2ccccn2)C1.

What is the InChIKey of N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

The InChIKey is VOQWKWGMNIGVAS-MLARANPPSA-N. The full InChI is InChI=1S/C27H31ClF2N6O4/c1-26(2,31)24(38)33-19(15-40-20-9-4-3-8-18(20)28)23(37)35-12-10-21-27(16-35,13-17-7-5-6-11-32-17)25(39)36(34-21)14-22(29)30/h3-9,11,19,22H,10,12-16,31H2,1-2H3,(H,33,38)/t19?,27-/m1/s1.

What are the key properties of N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide?

N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide has a molecular weight of 577.03 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aR)-2-(2,2-difluoroethyl)-3-oxo-3a-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-chlorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide is sourced from PubChem (CID 135373637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).