tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate

C30H37F4N5O4 — CID 137376773

IUPACtert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC(C)(C)C)C3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H37F4N5O4/c1-17-13-39(14-18(2)37(17)7)25-12-23(31)20(19-8-9-38(15-19)28(42)43-29(3,4)5)10-24(25)35-27(41)21-16-36(6)26(40)11-22(21)30(32,33)34/h8,10-12,16-18H,9,13-15H2,1-7H3,(H,35,41)/t17-,18+
InChIKeyJUAPNWKLPCRPCQ-HDICACEKSA-N
MW607.65 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 137376773) has the molecular formula C30H37F4N5O4 and a molecular weight of 607.65 g/mol. Its IUPAC name is tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID137376773
Molecular FormulaC30H37F4N5O4
Molecular Weight607.65 g/mol
Exact Mass607.28
IUPAC Nametert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC(C)(C)C)C3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H37F4N5O4/c1-17-13-39(14-18(2)37(17)7)25-12-23(31)20(19-8-9-38(15-19)28(42)43-29(3,4)5)10-24(25)35-27(41)21-16-36(6)26(40)11-22(21)30(32,33)34/h8,10-12,16-18H,9,13-15H2,1-7H3,(H,35,41)/t17-,18+
InChIKeyJUAPNWKLPCRPCQ-HDICACEKSA-N
XLogP4.96
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.65
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate (CID 137376773) is tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate is C[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC(C)(C)C)C3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is JUAPNWKLPCRPCQ-HDICACEKSA-N. The full InChI is InChI=1S/C30H37F4N5O4/c1-17-13-39(14-18(2)37(17)7)25-12-23(31)20(19-8-9-38(15-19)28(42)43-29(3,4)5)10-24(25)35-27(41)21-16-36(6)26(40)11-22(21)30(32,33)34/h8,10-12,16-18H,9,13-15H2,1-7H3,(H,35,41)/t17-,18+.
What are the key properties of tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 607.65 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 137376773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).