N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide

C31H28FN9O2 — CID 25109100

IUPACN-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cnc(-c2cccc(-c3cn[nH]n3)c2)n(Cc2cncc(-n3cc(C)c4cc(F)ccc43)c2)c1=O
InChIInChI=1S/C31H28FN9O2/c1-18-16-40(28-8-7-23(32)11-25(18)28)24-9-20(12-34-13-24)17-41-29(22-6-4-5-21(10-22)26-15-36-39-38-26)35-14-27(31(41)43)37-30(42)19(2)33-3/h4-16,19,33H,17H2,1-3H3,(H,37,42)(H,36,38,39)
InChIKeyNPKGVKFOQGKXPG-UHFFFAOYSA-N
MW577.62 g/mol
LogP4.08
Rot. Bonds8

About N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide

N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide (PubChem CID 25109100) has the molecular formula C31H28FN9O2 and a molecular weight of 577.62 g/mol. Its IUPAC name is N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide
PubChem CID25109100
Molecular FormulaC31H28FN9O2
Molecular Weight577.62 g/mol
Exact Mass577.23
IUPAC NameN-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cnc(-c2cccc(-c3cn[nH]n3)c2)n(Cc2cncc(-n3cc(C)c4cc(F)ccc43)c2)c1=O
InChIInChI=1S/C31H28FN9O2/c1-18-16-40(28-8-7-23(32)11-25(18)28)24-9-20(12-34-13-24)17-41-29(22-6-4-5-21(10-22)26-15-36-39-38-26)35-14-27(31(41)43)37-30(42)19(2)33-3/h4-16,19,33H,17H2,1-3H3,(H,37,42)(H,36,38,39)
InChIKeyNPKGVKFOQGKXPG-UHFFFAOYSA-N
XLogP4.08
TPSA135.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.62
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide (CID 25109100) is N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide is CNC(C)C(=O)Nc1cnc(-c2cccc(-c3cn[nH]n3)c2)n(Cc2cncc(-n3cc(C)c4cc(F)ccc43)c2)c1=O.
What is the InChIKey of N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide?
The InChIKey is NPKGVKFOQGKXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9O2/c1-18-16-40(28-8-7-23(32)11-25(18)28)24-9-20(12-34-13-24)17-41-29(22-6-4-5-21(10-22)26-15-36-39-38-26)35-14-27(31(41)43)37-30(42)19(2)33-3/h4-16,19,33H,17H2,1-3H3,(H,37,42)(H,36,38,39).
What are the key properties of N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide?
N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide has a molecular weight of 577.62 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 25109100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).