N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid

C29H30F6N6O7 — CID 117074371

IUPACN-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)NC[C@H](O)C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29F3N6O5.C2HF3O2/c1-31-25(39)16-7-5-6-8-18(16)34-20-12-23(32-13-17(20)27(28,29)30)35-19-10-9-15(11-22(19)41-4)24(38)33-14-21(37)26(40)36(2)3;3-2(4,5)1(6)7/h5-13,21,37H,14H2,1-4H3,(H,31,39)(H,33,38)(H2,32,34,35);(H,6,7)/t21-;/m0./s1
InChIKeyKEWMYTHBSMBCMA-BOXHHOBZSA-N
MW688.58 g/mol
LogP3.77
Rot. Bonds10

About N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid

N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117074371) has the molecular formula C29H30F6N6O7 and a molecular weight of 688.58 g/mol. Its IUPAC name is N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID117074371
Molecular FormulaC29H30F6N6O7
Molecular Weight688.58 g/mol
Exact Mass688.21
IUPAC NameN-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)NC[C@H](O)C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29F3N6O5.C2HF3O2/c1-31-25(39)16-7-5-6-8-18(16)34-20-12-23(32-13-17(20)27(28,29)30)35-19-10-9-15(11-22(19)41-4)24(38)33-14-21(37)26(40)36(2)3;3-2(4,5)1(6)7/h5-13,21,37H,14H2,1-4H3,(H,31,39)(H,33,38)(H2,32,34,35);(H,6,7)/t21-;/m0./s1
InChIKeyKEWMYTHBSMBCMA-BOXHHOBZSA-N
XLogP3.77
TPSA182.22 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.58
LogP ≤ 53.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid (CID 117074371) is N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)NC[C@H](O)C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KEWMYTHBSMBCMA-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H29F3N6O5.C2HF3O2/c1-31-25(39)16-7-5-6-8-18(16)34-20-12-23(32-13-17(20)27(28,29)30)35-19-10-9-15(11-22(19)41-4)24(38)33-14-21(37)26(40)36(2)3;3-2(4,5)1(6)7/h5-13,21,37H,14H2,1-4H3,(H,31,39)(H,33,38)(H2,32,34,35);(H,6,7)/t21-;/m0./s1.
What are the key properties of N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid?
N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 688.58 g/mol, XLogP of 3.77, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).