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

C31H39F4N5O4 — CID 138541790

IUPACtert-butyl 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCCN(C(=O)OC(C)(C)C)C3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H39F4N5O4/c1-18-14-40(15-19(2)38(18)7)26-13-24(32)21(20-9-8-10-39(16-20)29(43)44-30(3,4)5)11-25(26)36-28(42)22-17-37(6)27(41)12-23(22)31(33,34)35/h9,11-13,17-19H,8,10,14-16H2,1-7H3,(H,36,42)/t18-,19+
InChIKeyROSJNMMXKDMKTJ-KDURUIRLSA-N
MW621.68 g/mol
LogP5.35
Rot. Bonds4

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

tert-butyl 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 138541790) has the molecular formula C31H39F4N5O4 and a molecular weight of 621.68 g/mol. Its IUPAC name is tert-butyl 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID138541790
Molecular FormulaC31H39F4N5O4
Molecular Weight621.68 g/mol
Exact Mass621.29
IUPAC Nametert-butyl 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCCN(C(=O)OC(C)(C)C)C3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H39F4N5O4/c1-18-14-40(15-19(2)38(18)7)26-13-24(32)21(20-9-8-10-39(16-20)29(43)44-30(3,4)5)11-25(26)36-28(42)22-17-37(6)27(41)12-23(22)31(33,34)35/h9,11-13,17-19H,8,10,14-16H2,1-7H3,(H,36,42)/t18-,19+
InChIKeyROSJNMMXKDMKTJ-KDURUIRLSA-N
XLogP5.35
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 55.35
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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Related Compounds

US11319299, Example 373
CID 164608036
US11319299, Example 471
CID 164608097
US11319299, Example 472
CID 164608098
US11319299, Example 562
CID 164608147
US11319299, Example 600
CID 164608172
US11319299, Example 601
CID 164608173
US11319299, Example 602
CID 164608174
US11319299, Example 651
CID 164608203
N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 127047790
US11319299, Example 327
CID 137376743
US11319299, Example 313
CID 137376754
US11319299, Example 326
CID 137376773

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 138541790) is tert-butyl 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@@H]1CN(c2cc(F)c(C3=CCCN(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 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ROSJNMMXKDMKTJ-KDURUIRLSA-N. The full InChI is InChI=1S/C31H39F4N5O4/c1-18-14-40(15-19(2)38(18)7)26-13-24(32)21(20-9-8-10-39(16-20)29(43)44-30(3,4)5)11-25(26)36-28(42)22-17-37(6)27(41)12-23(22)31(33,34)35/h9,11-13,17-19H,8,10,14-16H2,1-7H3,(H,36,42)/t18-,19+.
What are the key properties of tert-butyl 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 621.68 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 138541790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).