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

C31H39F4N5O4 — CID 137376754

IUPACtert-butyl 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H39F4N5O4/c1-18-15-40(16-19(2)38(18)7)26-14-24(32)21(20-8-10-39(11-9-20)29(43)44-30(3,4)5)12-25(26)36-28(42)22-17-37(6)27(41)13-23(22)31(33,34)35/h8,12-14,17-19H,9-11,15-16H2,1-7H3,(H,36,42)/t18-,19+
InChIKeyKNQZMPKRDSEDHL-KDURUIRLSA-N
MW621.68 g/mol
LogP5.35
Rot. Bonds4

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

tert-butyl 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 137376754) has the molecular formula C31H39F4N5O4 and a molecular weight of 621.68 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID137376754
Molecular FormulaC31H39F4N5O4
Molecular Weight621.68 g/mol
Exact Mass621.29
IUPAC Nametert-butyl 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H39F4N5O4/c1-18-15-40(16-19(2)38(18)7)26-14-24(32)21(20-8-10-39(11-9-20)29(43)44-30(3,4)5)12-25(26)36-28(42)22-17-37(6)27(41)13-23(22)31(33,34)35/h8,12-14,17-19H,9-11,15-16H2,1-7H3,(H,36,42)/t18-,19+
InChIKeyKNQZMPKRDSEDHL-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 137376754) is tert-butyl 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of tert-butyl 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KNQZMPKRDSEDHL-KDURUIRLSA-N. The full InChI is InChI=1S/C31H39F4N5O4/c1-18-15-40(16-19(2)38(18)7)26-14-24(32)21(20-8-10-39(11-9-20)29(43)44-30(3,4)5)12-25(26)36-28(42)22-17-37(6)27(41)13-23(22)31(33,34)35/h8,12-14,17-19H,9-11,15-16H2,1-7H3,(H,36,42)/t18-,19+.
What are the key properties of tert-butyl 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-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 4-[2-fluoro-5-[[1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 137376754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).