tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate

C33H38F4N6O3 — CID 71143477

IUPACtert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate
SMILESCc1c(Nc2ncc(C(F)(F)F)c(NCc3cccc4c3C(C)(C)C(=O)N4)n2)ccc(C2CCCN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C33H38F4N6O3/c1-18-23(13-12-21(26(18)34)20-10-8-14-43(17-20)30(45)46-31(2,3)4)41-29-39-16-22(33(35,36)37)27(42-29)38-15-19-9-7-11-24-25(19)32(5,6)28(44)40-24/h7,9,11-13,16,20H,8,10,14-15,17H2,1-6H3,(H,40,44)(H2,38,39,41,42)
InChIKeyPBWCOOJPHHKBAK-UHFFFAOYSA-N
MW642.70 g/mol
LogP7.64
Rot. Bonds6

About tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate

tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate (PubChem CID 71143477) has the molecular formula C33H38F4N6O3 and a molecular weight of 642.70 g/mol. Its IUPAC name is tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate
PubChem CID71143477
Molecular FormulaC33H38F4N6O3
Molecular Weight642.70 g/mol
Exact Mass642.29
IUPAC Nametert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate
SMILESCc1c(Nc2ncc(C(F)(F)F)c(NCc3cccc4c3C(C)(C)C(=O)N4)n2)ccc(C2CCCN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C33H38F4N6O3/c1-18-23(13-12-21(26(18)34)20-10-8-14-43(17-20)30(45)46-31(2,3)4)41-29-39-16-22(33(35,36)37)27(42-29)38-15-19-9-7-11-24-25(19)32(5,6)28(44)40-24/h7,9,11-13,16,20H,8,10,14-15,17H2,1-6H3,(H,40,44)(H2,38,39,41,42)
InChIKeyPBWCOOJPHHKBAK-UHFFFAOYSA-N
XLogP7.64
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate (CID 71143477) is tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate is Cc1c(Nc2ncc(C(F)(F)F)c(NCc3cccc4c3C(C)(C)C(=O)N4)n2)ccc(C2CCCN(C(=O)OC(C)(C)C)C2)c1F.
What is the InChIKey of tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate?
The InChIKey is PBWCOOJPHHKBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4N6O3/c1-18-23(13-12-21(26(18)34)20-10-8-14-43(17-20)30(45)46-31(2,3)4)41-29-39-16-22(33(35,36)37)27(42-29)38-15-19-9-7-11-24-25(19)32(5,6)28(44)40-24/h7,9,11-13,16,20H,8,10,14-15,17H2,1-6H3,(H,40,44)(H2,38,39,41,42).
What are the key properties of tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate?
tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate has a molecular weight of 642.70 g/mol, XLogP of 7.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-3-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 71143477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).