N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C30H33F4N7O3 — CID 162606271

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESC=C1CN(c2ncc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1
InChIInChI=1S/C30H33F4N7O3/c1-17-13-40(7-6-38(17)4)26-10-24(31)21(20-11-35-29(36-12-20)41-14-18(2)44-19(3)15-41)8-25(26)37-28(43)22-16-39(5)27(42)9-23(22)30(32,33)34/h8-12,16-17,19H,2,6-7,13-15H2,1,3-5H3,(H,37,43)/t17-,19-/m0/s1
InChIKeyQGBWDZDPJMEJQM-HKUYNNGSSA-N
MW615.63 g/mol
LogP4.13
Rot. Bonds5

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 162606271) has the molecular formula C30H33F4N7O3 and a molecular weight of 615.63 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID162606271
Molecular FormulaC30H33F4N7O3
Molecular Weight615.63 g/mol
Exact Mass615.26
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESC=C1CN(c2ncc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1
InChIInChI=1S/C30H33F4N7O3/c1-17-13-40(7-6-38(17)4)26-10-24(31)21(20-11-35-29(36-12-20)41-14-18(2)44-19(3)15-41)8-25(26)37-28(43)22-16-39(5)27(42)9-23(22)30(32,33)34/h8-12,16-17,19H,2,6-7,13-15H2,1,3-5H3,(H,37,43)/t17-,19-/m0/s1
InChIKeyQGBWDZDPJMEJQM-HKUYNNGSSA-N
XLogP4.13
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.63
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 162606271) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is C=C1CN(c2ncc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)(F)F)c(N4CCN(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)O1.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is QGBWDZDPJMEJQM-HKUYNNGSSA-N. The full InChI is InChI=1S/C30H33F4N7O3/c1-17-13-40(7-6-38(17)4)26-10-24(31)21(20-11-35-29(36-12-20)41-14-18(2)44-19(3)15-41)8-25(26)37-28(43)22-16-39(5)27(42)9-23(22)30(32,33)34/h8-12,16-17,19H,2,6-7,13-15H2,1,3-5H3,(H,37,43)/t17-,19-/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 615.63 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-[(2S)-2-methyl-6-methylidenemorpholin-4-yl]pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 162606271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).