tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C33H42F3N5O4 — CID 162764878

About tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162764878) has the molecular formula C33H42F3N5O4 and a molecular weight of 629.72 g/mol. Its IUPAC name is tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 162764878
• Molecular Formula: C33H42F3N5O4
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.32
• IUPAC Name: tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2=CCCN(C(=O)OC(C)(C)C)C2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C33H42F3N5O4/c1-22-7-8-26(37-30(42)40-11-9-23(20-40)19-33(34,35)36)18-27(22)25-16-28(38-29(17-25)39-12-14-44-15-13-39)24-6-5-10-41(21-24)31(43)45-32(2,3)4/h6-8,16-18,23H,5,9-15,19-21H2,1-4H3,(H,37,42)/t23-/m0/s1
• InChIKey: BJRYPRZJNSZXME-QHCPKHFHSA-N
• XLogP: 6.72
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162764878) is tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(C2=CCCN(C(=O)OC(C)(C)C)C2)nc(N2CCOCC2)c1.

What is the InChIKey of tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is BJRYPRZJNSZXME-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H42F3N5O4/c1-22-7-8-26(37-30(42)40-11-9-23(20-40)19-33(34,35)36)18-27(22)25-16-28(38-29(17-25)39-12-14-44-15-13-39)24-6-5-10-41(21-24)31(43)45-32(2,3)4/h6-8,16-18,23H,5,9-15,19-21H2,1-4H3,(H,37,42)/t23-/m0/s1.

What are the key properties of tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 629.72 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-6-morpholin-4-yl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162764878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).