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

C82H89F12N19O5 — CID 159756535

IUPACN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccncc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CC[C@@H](N(C)C)C2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CC[C@H](N(C)C)C2)=CN1
InChIInChI=1S/2C28H31F4N7O2.C26H27F4N5O/c2*1-17-10-22(28(30,31)32)21(15-33-17)26(40)36-24-11-20(18-13-34-27(35-14-18)38-6-8-41-9-7-38)23(29)12-25(24)39-5-4-19(16-39)37(2)3;1-15-9-21(26(28,29)30)20(12-32-15)25(36)33-23-10-19(18-5-7-31-8-6-18)22(27)11-24(23)35-13-16(2)34(4)17(3)14-35/h2*10-15,19,33H,1,4-9,16H2,2-3H3,(H,36,40);5-12,16-17,32H,1,13-14H2,2-4H3,(H,33,36)/t2*19-;16-,17+/m10./s1
InChIKeyNEIIPAYMBLFQNP-SNOSACRBSA-N
MW1648.72 g/mol
LogP12.22
Rot. Bonds16

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

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 159756535) has the molecular formula C82H89F12N19O5 and a molecular weight of 1648.72 g/mol. Its IUPAC name is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID159756535
Molecular FormulaC82H89F12N19O5
Molecular Weight1648.72 g/mol
Exact Mass1647.71
IUPAC NameN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccncc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CC[C@@H](N(C)C)C2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CC[C@H](N(C)C)C2)=CN1
InChIInChI=1S/2C28H31F4N7O2.C26H27F4N5O/c2*1-17-10-22(28(30,31)32)21(15-33-17)26(40)36-24-11-20(18-13-34-27(35-14-18)38-6-8-41-9-7-38)23(29)12-25(24)39-5-4-19(16-39)37(2)3;1-15-9-21(26(28,29)30)20(12-32-15)25(36)33-23-10-19(18-5-7-31-8-6-18)22(27)11-24(23)35-13-16(2)34(4)17(3)14-35/h2*10-15,19,33H,1,4-9,16H2,2-3H3,(H,36,40);5-12,16-17,32H,1,13-14H2,2-4H3,(H,33,36)/t2*19-;16-,17+/m10./s1
InChIKeyNEIIPAYMBLFQNP-SNOSACRBSA-N
XLogP12.22
TPSA232.22 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001648.72
LogP ≤ 512.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 159756535) is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccncc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CC[C@@H](N(C)C)C2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CC[C@H](N(C)C)C2)=CN1.
What is the InChIKey of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is NEIIPAYMBLFQNP-SNOSACRBSA-N. The full InChI is InChI=1S/2C28H31F4N7O2.C26H27F4N5O/c2*1-17-10-22(28(30,31)32)21(15-33-17)26(40)36-24-11-20(18-13-34-27(35-14-18)38-6-8-41-9-7-38)23(29)12-25(24)39-5-4-19(16-39)37(2)3;1-15-9-21(26(28,29)30)20(12-32-15)25(36)33-23-10-19(18-5-7-31-8-6-18)22(27)11-24(23)35-13-16(2)34(4)17(3)14-35/h2*10-15,19,33H,1,4-9,16H2,2-3H3,(H,36,40);5-12,16-17,32H,1,13-14H2,2-4H3,(H,33,36)/t2*19-;16-,17+/m10./s1.
What are the key properties of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1648.72 g/mol, XLogP of 12.22, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-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-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-pyridin-4-yl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 159756535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).