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

C30H37F4N5O4 — CID 137377129

IUPACtert-butyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-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=CCCN(C(=O)OC(C)(C)C)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H37F4N5O4/c1-17-14-39(15-18(2)37(17)6)25-12-23(31)20(19-8-7-9-38(16-19)28(42)43-29(3,4)5)10-24(25)36-27(41)21-13-35-26(40)11-22(21)30(32,33)34/h8,10-13,17-18H,7,9,14-16H2,1-6H3,(H,35,40)(H,36,41)/t17-,18+
InChIKeyYUVIVSCHMJUHBN-HDICACEKSA-N
MW607.65 g/mol
LogP5.34
Rot. Bonds4

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

tert-butyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 137377129) has the molecular formula C30H37F4N5O4 and a molecular weight of 607.65 g/mol. Its IUPAC name is tert-butyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-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 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID137377129
Molecular FormulaC30H37F4N5O4
Molecular Weight607.65 g/mol
Exact Mass607.28
IUPAC Nametert-butyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-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=CCCN(C(=O)OC(C)(C)C)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H37F4N5O4/c1-17-14-39(15-18(2)37(17)6)25-12-23(31)20(19-8-7-9-38(16-19)28(42)43-29(3,4)5)10-24(25)36-27(41)21-13-35-26(40)11-22(21)30(32,33)34/h8,10-13,17-18H,7,9,14-16H2,1-6H3,(H,35,40)(H,36,41)/t17-,18+
InChIKeyYUVIVSCHMJUHBN-HDICACEKSA-N
XLogP5.34
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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-[[6-oxo-4-(trifluoromethyl)-1H-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 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 137377129) is tert-butyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-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 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-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 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-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=CCCN(C(=O)OC(C)(C)C)C3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of tert-butyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YUVIVSCHMJUHBN-HDICACEKSA-N. The full InChI is InChI=1S/C30H37F4N5O4/c1-17-14-39(15-18(2)37(17)6)25-12-23(31)20(19-8-7-9-38(16-19)28(42)43-29(3,4)5)10-24(25)36-27(41)21-13-35-26(40)11-22(21)30(32,33)34/h8,10-13,17-18H,7,9,14-16H2,1-6H3,(H,35,40)(H,36,41)/t17-,18+.
What are the key properties of tert-butyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-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 607.65 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-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 137377129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).