N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide

C26H30F5N7O — CID 155379722

IUPACN-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N(C)C)nc3)c(F)c2NC(=O)C2=CNCC=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C26H30F5N7O/c1-14-12-38(13-15(2)37(14)5)20-8-19(27)21(16-9-33-25(34-10-16)36(3)4)22(28)23(20)35-24(39)17-11-32-7-6-18(17)26(29,30)31/h6,8-11,14-15,32H,7,12-13H2,1-5H3,(H,35,39)/t14-,15+
InChIKeyRPEAYQBWMSZJRU-GASCZTMLSA-N
MW551.56 g/mol
LogP3.93
Rot. Bonds5

About N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide

N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide (PubChem CID 155379722) has the molecular formula C26H30F5N7O and a molecular weight of 551.56 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide
PubChem CID155379722
Molecular FormulaC26H30F5N7O
Molecular Weight551.56 g/mol
Exact Mass551.24
IUPAC NameN-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N(C)C)nc3)c(F)c2NC(=O)C2=CNCC=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C26H30F5N7O/c1-14-12-38(13-15(2)37(14)5)20-8-19(27)21(16-9-33-25(34-10-16)36(3)4)22(28)23(20)35-24(39)17-11-32-7-6-18(17)26(29,30)31/h6,8-11,14-15,32H,7,12-13H2,1-5H3,(H,35,39)/t14-,15+
InChIKeyRPEAYQBWMSZJRU-GASCZTMLSA-N
XLogP3.93
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide?
The IUPAC name of N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide (CID 155379722) is N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide?
The canonical SMILES for N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N(C)C)nc3)c(F)c2NC(=O)C2=CNCC=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide?
The InChIKey is RPEAYQBWMSZJRU-GASCZTMLSA-N. The full InChI is InChI=1S/C26H30F5N7O/c1-14-12-38(13-15(2)37(14)5)20-8-19(27)21(16-9-33-25(34-10-16)36(3)4)22(28)23(20)35-24(39)17-11-32-7-6-18(17)26(29,30)31/h6,8-11,14-15,32H,7,12-13H2,1-5H3,(H,35,39)/t14-,15+.
What are the key properties of N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide?
N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide has a molecular weight of 551.56 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluoro-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-1,2-dihydropyridine-5-carboxamide is sourced from PubChem (CID 155379722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).