N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide

C24H25F3N8O2 — CID 126537741

IUPACN-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]cc(CNCC(C)(C)O)c23)c(F)cn1
InChIInChI=1S/C24H25F3N8O2/c1-12(36)31-18-7-17(14(25)10-29-18)33-23-19-13(8-28-11-24(2,3)37)9-30-22(19)34-21(35-23)16-6-4-5-15(32-16)20(26)27/h4-7,9-10,20,28,37H,8,11H2,1-3H3,(H3,29,30,31,33,34,35,36)
InChIKeyGKTQUAUTPBQUCD-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.05
Rot. Bonds9

About N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide

N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide (PubChem CID 126537741) has the molecular formula C24H25F3N8O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide
PubChem CID126537741
Molecular FormulaC24H25F3N8O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC NameN-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]cc(CNCC(C)(C)O)c23)c(F)cn1
InChIInChI=1S/C24H25F3N8O2/c1-12(36)31-18-7-17(14(25)10-29-18)33-23-19-13(8-28-11-24(2,3)37)9-30-22(19)34-21(35-23)16-6-4-5-15(32-16)20(26)27/h4-7,9-10,20,28,37H,8,11H2,1-3H3,(H3,29,30,31,33,34,35,36)
InChIKeyGKTQUAUTPBQUCD-UHFFFAOYSA-N
XLogP4.05
TPSA140.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide with MolForge

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Related Compounds

N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide
CID 126537574
N-[5-fluoro-4-[[2-(5-fluoro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 126484185
fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate
CID 126537729
[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamic acid
CID 126537727
N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(fluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 121411779
N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
CID 145236062
1-[(2,6-difluorophenyl)methylamino]-2-methylpropan-2-ol
CID 63933107
N-[4-[[2-(2-fluoropropan-2-yl)-4-pyridinyl]amino]-5-(5-fluoropyrimidin-2-yl)-2-pyridinyl]acetamide
CID 170730841
N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-6-(trideuteriomethoxy)-1,2-dihydro-1,5-naphthyridin-2-yl]-2-pyridinyl]acetamide
CID 152678422
N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 121411995
6-(3-acetamidoanilino)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109156577
[(2S)-2-[acetyl-[(2-chloro-4-fluorophenyl)methylamino]amino]-4-hydroxy-4-methylpentyl] N-(5-fluoroisoquinolin-3-yl)carbamate
CID 140542300

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide (CID 126537741) is N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]cc(CNCC(C)(C)O)c23)c(F)cn1.
What is the InChIKey of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide?
The InChIKey is GKTQUAUTPBQUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O2/c1-12(36)31-18-7-17(14(25)10-29-18)33-23-19-13(8-28-11-24(2,3)37)9-30-22(19)34-21(35-23)16-6-4-5-15(32-16)20(26)27/h4-7,9-10,20,28,37H,8,11H2,1-3H3,(H3,29,30,31,33,34,35,36).
What are the key properties of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide?
N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide has a molecular weight of 514.51 g/mol, XLogP of 4.05, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide is sourced from PubChem (CID 126537741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).