N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide

C48H43F2N9O3 — CID 66830027

IUPACN-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide
SMILESCN(c1cnc2[nH]c(-c3ccccn3)cc2c1)c1cc(C(=O)NC2CC2)ccc1F.COc1ccc(-c2cc3cc(N(C)c4cc(C(=O)NC5CC5)ccc4F)cnc3[nH]2)cc1
InChIInChI=1S/C25H23FN4O2.C23H20FN5O/c1-30(23-13-16(5-10-21(23)26)25(31)28-18-6-7-18)19-11-17-12-22(29-24(17)27-14-19)15-3-8-20(32-2)9-4-15;1-29(21-12-14(5-8-18(21)24)23(30)27-16-6-7-16)17-10-15-11-20(28-22(15)26-13-17)19-4-2-3-9-25-19/h3-5,8-14,18H,6-7H2,1-2H3,(H,27,29)(H,28,31);2-5,8-13,16H,6-7H2,1H3,(H,26,28)(H,27,30)
InChIKeyOJXXXLVQKXPCOU-UHFFFAOYSA-N
MW831.93 g/mol
LogP9.46
Rot. Bonds11

About N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide

N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide (PubChem CID 66830027) has the molecular formula C48H43F2N9O3 and a molecular weight of 831.93 g/mol. Its IUPAC name is N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide
PubChem CID66830027
Molecular FormulaC48H43F2N9O3
Molecular Weight831.93 g/mol
Exact Mass831.35
IUPAC NameN-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide
SMILESCN(c1cnc2[nH]c(-c3ccccn3)cc2c1)c1cc(C(=O)NC2CC2)ccc1F.COc1ccc(-c2cc3cc(N(C)c4cc(C(=O)NC5CC5)ccc4F)cnc3[nH]2)cc1
InChIInChI=1S/C25H23FN4O2.C23H20FN5O/c1-30(23-13-16(5-10-21(23)26)25(31)28-18-6-7-18)19-11-17-12-22(29-24(17)27-14-19)15-3-8-20(32-2)9-4-15;1-29(21-12-14(5-8-18(21)24)23(30)27-16-6-7-16)17-10-15-11-20(28-22(15)26-13-17)19-4-2-3-9-25-19/h3-5,8-14,18H,6-7H2,1-2H3,(H,27,29)(H,28,31);2-5,8-13,16H,6-7H2,1H3,(H,26,28)(H,27,30)
InChIKeyOJXXXLVQKXPCOU-UHFFFAOYSA-N
XLogP9.46
TPSA144.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.93
LogP ≤ 59.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide?
The IUPAC name of N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide (CID 66830027) is N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide.
What is the SMILES notation for N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide?
The canonical SMILES for N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide is CN(c1cnc2[nH]c(-c3ccccn3)cc2c1)c1cc(C(=O)NC2CC2)ccc1F.COc1ccc(-c2cc3cc(N(C)c4cc(C(=O)NC5CC5)ccc4F)cnc3[nH]2)cc1.
What is the InChIKey of N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide?
The InChIKey is OJXXXLVQKXPCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2.C23H20FN5O/c1-30(23-13-16(5-10-21(23)26)25(31)28-18-6-7-18)19-11-17-12-22(29-24(17)27-14-19)15-3-8-20(32-2)9-4-15;1-29(21-12-14(5-8-18(21)24)23(30)27-16-6-7-16)17-10-15-11-20(28-22(15)26-13-17)19-4-2-3-9-25-19/h3-5,8-14,18H,6-7H2,1-2H3,(H,27,29)(H,28,31);2-5,8-13,16H,6-7H2,1H3,(H,26,28)(H,27,30).
What are the key properties of N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide?
N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide has a molecular weight of 831.93 g/mol, XLogP of 9.46, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-fluoro-3-[[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-methylamino]benzamide;N-cyclopropyl-4-fluoro-3-[methyl-(2-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]benzamide is sourced from PubChem (CID 66830027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).