N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide

C20H19FN6O2 — CID 171399102

IUPACN-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nccc(-c2[nH]c3c(c2Nc2cccc(F)c2C)C(=O)NCC3)n1
InChIInChI=1S/C20H19FN6O2/c1-10-12(21)4-3-5-13(10)25-18-16-14(6-8-22-19(16)29)26-17(18)15-7-9-23-20(27-15)24-11(2)28/h3-5,7,9,25-26H,6,8H2,1-2H3,(H,22,29)(H,23,24,27,28)
InChIKeyYVVBWEQVDYAFDL-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.91
Rot. Bonds4

About N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide

N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide (PubChem CID 171399102) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide
PubChem CID171399102
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC NameN-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nccc(-c2[nH]c3c(c2Nc2cccc(F)c2C)C(=O)NCC3)n1
InChIInChI=1S/C20H19FN6O2/c1-10-12(21)4-3-5-13(10)25-18-16-14(6-8-22-19(16)29)26-17(18)15-7-9-23-20(27-15)24-11(2)28/h3-5,7,9,25-26H,6,8H2,1-2H3,(H,22,29)(H,23,24,27,28)
InChIKeyYVVBWEQVDYAFDL-UHFFFAOYSA-N
XLogP2.91
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]cyclopropanecarboxamide
CID 171398942
2-[2-amino-3-(2-methoxyethoxy)-4-pyridinyl]-3-(3-fluoro-2-methylanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163279881
N-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-3-fluorobenzamide
CID 171398846
2-[[2-(2-aminopyrimidin-4-yl)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]amino]-6-fluorobenzonitrile
CID 171398937
[5-fluoro-4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174220082
tert-butyl N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]carbamate
CID 163298554
2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-(3-fluoro-2-methoxyanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171398566
3-(3-chloro-2-methoxyanilino)-2-[2-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163250188
3-(3-chloro-2-methoxyanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 171399022
3-(3-fluoro-2-methoxyanilino)-2-(2-phenyl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163249962
tert-butyl N-[4-[3-(3-bromo-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171399182
3-(3-fluoro-2-methylanilino)-2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-4-one
CID 171398764

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide?
The IUPAC name of N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide (CID 171399102) is N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide is CC(=O)Nc1nccc(-c2[nH]c3c(c2Nc2cccc(F)c2C)C(=O)NCC3)n1.
What is the InChIKey of N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide?
The InChIKey is YVVBWEQVDYAFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-10-12(21)4-3-5-13(10)25-18-16-14(6-8-22-19(16)29)26-17(18)15-7-9-23-20(27-15)24-11(2)28/h3-5,7,9,25-26H,6,8H2,1-2H3,(H,22,29)(H,23,24,27,28).
What are the key properties of N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide?
N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide has a molecular weight of 394.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 171399102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).