N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C57H62F8N12O5 — CID 158542946

IUPACN-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(OCC4CC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1.CN(C)[C@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C30H33F4N5O2.C27H29F4N7O3/c1-17-9-24(30(32,33)34)23(13-35-17)29(40)37-26-10-22(21-7-8-28(36-12-21)41-16-20-5-6-20)25(31)11-27(26)39-14-18(2)38(4)19(3)15-39;1-36(2)17-3-4-38(15-17)23-11-21(28)18(16-12-33-26(34-13-16)37-5-7-41-8-6-37)9-22(23)35-25(40)19-14-32-24(39)10-20(19)27(29,30)31/h7-13,18-20,35H,1,5-6,14-16H2,2-4H3,(H,37,40);9-14,17H,3-8,15H2,1-2H3,(H,32,39)(H,35,40)/t18-,19+;17-/m.0/s1
InChIKeyHOTDESNFFKEGPG-WFCHZKDASA-N
MW1147.19 g/mol
LogP8.85
Rot. Bonds13

About N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 158542946) has the molecular formula C57H62F8N12O5 and a molecular weight of 1147.19 g/mol. Its IUPAC name is N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID158542946
Molecular FormulaC57H62F8N12O5
Molecular Weight1147.19 g/mol
Exact Mass1146.48
IUPAC NameN-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(OCC4CC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1.CN(C)[C@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C30H33F4N5O2.C27H29F4N7O3/c1-17-9-24(30(32,33)34)23(13-35-17)29(40)37-26-10-22(21-7-8-28(36-12-21)41-16-20-5-6-20)25(31)11-27(26)39-14-18(2)38(4)19(3)15-39;1-36(2)17-3-4-38(15-17)23-11-21(28)18(16-12-33-26(34-13-16)37-5-7-41-8-6-37)9-22(23)35-25(40)19-14-32-24(39)10-20(19)27(29,30)31/h7-13,18-20,35H,1,5-6,14-16H2,2-4H3,(H,37,40);9-14,17H,3-8,15H2,1-2H3,(H,32,39)(H,35,40)/t18-,19+;17-/m.0/s1
InChIKeyHOTDESNFFKEGPG-WFCHZKDASA-N
XLogP8.85
TPSA176.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.19
LogP ≤ 58.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

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Related Compounds

1-[(2R)-2-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-1-yl]ethanone
CID 164514633
1-[(2S)-2-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]pyrrolidin-1-yl]ethanone
CID 164514634
US11319299, Example 137
CID 137377130
US11319299, Example 506
CID 138541755
4-methyl-3-[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]pyridin-2-yl]oxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58588128
4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[6-(trifluoromethyl)pyridin-2-yl]oxyethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 118378095
3-[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-4-[4-methyl-2-(prop-2-enoylamino)phenyl]imino-5-(trifluoromethyl)pyrimidin-1-yl]-N-[2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]propanamide
CID 124086954
N-[2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]-3-[(2-methoxy-5-methylpyridin-4-yl)-[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propanamide
CID 124086958
N-[2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]-3-[N-[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2-(prop-2-enoylamino)anilino]propanamide
CID 124086962
3-[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-6-[4-methyl-2-(prop-2-enoylamino)phenyl]imino-5-(trifluoromethyl)pyrimidin-1-yl]-N-[2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]propanamide
CID 124086980
N-[4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542109
N-[4-methoxy-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542112

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 158542946) is N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(OCC4CC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1.CN(C)[C@H]1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1.
What is the InChIKey of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is HOTDESNFFKEGPG-WFCHZKDASA-N. The full InChI is InChI=1S/C30H33F4N5O2.C27H29F4N7O3/c1-17-9-24(30(32,33)34)23(13-35-17)29(40)37-26-10-22(21-7-8-28(36-12-21)41-16-20-5-6-20)25(31)11-27(26)39-14-18(2)38(4)19(3)15-39;1-36(2)17-3-4-38(15-17)23-11-21(28)18(16-12-33-26(34-13-16)37-5-7-41-8-6-37)9-22(23)35-25(40)19-14-32-24(39)10-20(19)27(29,30)31/h7-13,18-20,35H,1,5-6,14-16H2,2-4H3,(H,37,40);9-14,17H,3-8,15H2,1-2H3,(H,32,39)(H,35,40)/t18-,19+;17-/m.0/s1.
What are the key properties of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1147.19 g/mol, XLogP of 8.85, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 158542946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).