tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C34H39F6N5O6 — CID 140797222

About tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 140797222) has the molecular formula C34H39F6N5O6 and a molecular weight of 727.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 140797222
• Molecular Formula: C34H39F6N5O6
• Molecular Weight: 727.70 g/mol
• Exact Mass: 727.28
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CN1N=C2CCN(C(=O)[C@@H](COc3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O
• InChI: InChI=1S/C34H39F6N5O6/c1-30(2,3)51-29(49)42-31(4,5)27(47)41-24(18-50-23-15-21(33(35,36)37)14-22(16-23)34(38,39)40)26(46)45-13-12-25-32(19-45,28(48)44(6)43-25)17-20-10-8-7-9-11-20/h7-11,14-16,24H,12-13,17-19H2,1-6H3,(H,41,47)(H,42,49)/t24-,32-/m1/s1
• InChIKey: GFSCFNNEINSAEK-GPNASLBKSA-N
• XLogP: 5.18
• TPSA: 129.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 140797222) is tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CN1N=C2CCN(C(=O)[C@@H](COc3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C[C@@]2(Cc2ccccc2)C1=O.

What is the InChIKey of tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is GFSCFNNEINSAEK-GPNASLBKSA-N. The full InChI is InChI=1S/C34H39F6N5O6/c1-30(2,3)51-29(49)42-31(4,5)27(47)41-24(18-50-23-15-21(33(35,36)37)14-22(16-23)34(38,39)40)26(46)45-13-12-25-32(19-45,28(48)44(6)43-25)17-20-10-8-7-9-11-20/h7-11,14-16,24H,12-13,17-19H2,1-6H3,(H,41,47)(H,42,49)/t24-,32-/m1/s1.

What are the key properties of tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 727.70 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[3,5-bis(trifluoromethyl)phenoxy]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 140797222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).