N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide

C25H23F3N6O2 — CID 71272361

IUPACN-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(N4CCOCC4)nc3)cc12
InChIInChI=1S/C25H23F3N6O2/c1-29-24(35)16-4-2-3-5-19(16)32-22-17-12-20(33-23(17)31-14-18(22)25(26,27)28)15-6-7-21(30-13-15)34-8-10-36-11-9-34/h2-7,12-14H,8-11H2,1H3,(H,29,35)(H2,31,32,33)
InChIKeyBXEMLQBVDNZSNE-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.58
Rot. Bonds5

About N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide

N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide (PubChem CID 71272361) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide
PubChem CID71272361
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC NameN-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(N4CCOCC4)nc3)cc12
InChIInChI=1S/C25H23F3N6O2/c1-29-24(35)16-4-2-3-5-19(16)32-22-17-12-20(33-23(17)31-14-18(22)25(26,27)28)15-6-7-21(30-13-15)34-8-10-36-11-9-34/h2-7,12-14H,8-11H2,1H3,(H,29,35)(H2,31,32,33)
InChIKeyBXEMLQBVDNZSNE-UHFFFAOYSA-N
XLogP4.58
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide?
The IUPAC name of N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide (CID 71272361) is N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide is CNC(=O)c1ccccc1Nc1c(C(F)(F)F)cnc2[nH]c(-c3ccc(N4CCOCC4)nc3)cc12.
What is the InChIKey of N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide?
The InChIKey is BXEMLQBVDNZSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-29-24(35)16-4-2-3-5-19(16)32-22-17-12-20(33-23(17)31-14-18(22)25(26,27)28)15-6-7-21(30-13-15)34-8-10-36-11-9-34/h2-7,12-14H,8-11H2,1H3,(H,29,35)(H2,31,32,33).
What are the key properties of N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide?
N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide has a molecular weight of 496.49 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide is sourced from PubChem (CID 71272361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).