4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide

C31H37F3N6O3 — CID 164608125

IUPAC4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(-c3cc(NC(=O)C4C=NC(=O)C=C4C(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1
InChIInChI=1S/C31H37F3N6O3/c1-17-13-39(14-18(2)38(17)5)27-10-25(32)22(21-6-7-28(35-11-21)40-15-19(3)43-20(4)16-40)8-26(27)37-31(42)24-12-36-29(41)9-23(24)30(33)34/h6-12,17-20,24,30H,13-16H2,1-5H3,(H,37,42)/t17-,18+,19-,20+,24?
InChIKeyAQQQPCJHHXOUOK-YNZYOZTCSA-N
MW598.67 g/mol
LogP4.39
Rot. Bonds6

About 4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide

4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide (PubChem CID 164608125) has the molecular formula C31H37F3N6O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide
PubChem CID164608125
Molecular FormulaC31H37F3N6O3
Molecular Weight598.67 g/mol
Exact Mass598.29
IUPAC Name4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2ccc(-c3cc(NC(=O)C4C=NC(=O)C=C4C(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1
InChIInChI=1S/C31H37F3N6O3/c1-17-13-39(14-18(2)38(17)5)27-10-25(32)22(21-6-7-28(35-11-21)40-15-19(3)43-20(4)16-40)8-26(27)37-31(42)24-12-36-29(41)9-23(24)30(33)34/h6-12,17-20,24,30H,13-16H2,1-5H3,(H,37,42)/t17-,18+,19-,20+,24?
InChIKeyAQQQPCJHHXOUOK-YNZYOZTCSA-N
XLogP4.39
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide (CID 164608125) is 4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2ccc(-c3cc(NC(=O)C4C=NC(=O)C=C4C(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1.
What is the InChIKey of 4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
The InChIKey is AQQQPCJHHXOUOK-YNZYOZTCSA-N. The full InChI is InChI=1S/C31H37F3N6O3/c1-17-13-39(14-18(2)38(17)5)27-10-25(32)22(21-6-7-28(35-11-21)40-15-19(3)43-20(4)16-40)8-26(27)37-31(42)24-12-36-29(41)9-23(24)30(33)34/h6-12,17-20,24,30H,13-16H2,1-5H3,(H,37,42)/t17-,18+,19-,20+,24?.
What are the key properties of 4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide?
4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide has a molecular weight of 598.67 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[5-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).