tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate

C28H31F3N6O4 — CID 171780657

IUPACtert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C28H31F3N6O4/c1-27(2,3)41-26(40)36-12-9-16(10-13-36)20-15-37(23(22(20)32)24(33)38)19-6-4-17(5-7-19)25(39)35-21-14-18(8-11-34-21)28(29,30)31/h4-8,11,14-16H,9-10,12-13,32H2,1-3H3,(H2,33,38)(H,34,35,39)
InChIKeyYHIOUCZKORGOMD-UHFFFAOYSA-N
MW572.59 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate (PubChem CID 171780657) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate
PubChem CID171780657
Molecular FormulaC28H31F3N6O4
Molecular Weight572.59 g/mol
Exact Mass572.24
IUPAC Nametert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c(C(N)=O)c2N)CC1
InChIInChI=1S/C28H31F3N6O4/c1-27(2,3)41-26(40)36-12-9-16(10-13-36)20-15-37(23(22(20)32)24(33)38)19-6-4-17(5-7-19)25(39)35-21-14-18(8-11-34-21)28(29,30)31/h4-8,11,14-16H,9-10,12-13,32H2,1-3H3,(H2,33,38)(H,34,35,39)
InChIKeyYHIOUCZKORGOMD-UHFFFAOYSA-N
XLogP4.94
TPSA145.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[1-cyano-2-[N-(cyanomethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]anilino]ethenyl]piperidine-1-carboxylate
CID 175581412
tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
CID 164537750
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 70644364
tert-butyl 2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865351
tert-butyl 4-cyano-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 59322302
tert-butyl 4-(4-carbamoyl-2-pyridinyl)piperidine-1-carboxylate
CID 175285120
4-[7-amino-3-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazolo[4,5-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 167439414
4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339
ethyl 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-1H-imidazole-5-carboxylate
CID 155307440
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532
tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 10121032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate (CID 171780657) is tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c(C(N)=O)c2N)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate?
The InChIKey is YHIOUCZKORGOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-27(2,3)41-26(40)36-12-9-16(10-13-36)20-15-37(23(22(20)32)24(33)38)19-6-4-17(5-7-19)25(39)35-21-14-18(8-11-34-21)28(29,30)31/h4-8,11,14-16H,9-10,12-13,32H2,1-3H3,(H2,33,38)(H,34,35,39).
What are the key properties of tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate has a molecular weight of 572.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171780657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).