N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide

C30H26FN7O2 — CID 67317551

IUPACN-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cnc(-c2cccc(C#N)c2)n(Cc2cncc(-n3cc(C)c4cc(F)ccc43)c2)c1=O
InChIInChI=1S/C30H26FN7O2/c1-18-16-37(27-8-7-23(31)11-25(18)27)24-10-21(13-34-14-24)17-38-28(22-6-4-5-20(9-22)12-32)35-15-26(30(38)40)36-29(39)19(2)33-3/h4-11,13-16,19,33H,17H2,1-3H3,(H,36,39)
InChIKeyQZRWDQACQQYBNX-UHFFFAOYSA-N
MW535.58 g/mol
LogP4.16
Rot. Bonds7

About N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide

N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide (PubChem CID 67317551) has the molecular formula C30H26FN7O2 and a molecular weight of 535.58 g/mol. Its IUPAC name is N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
PubChem CID67317551
Molecular FormulaC30H26FN7O2
Molecular Weight535.58 g/mol
Exact Mass535.21
IUPAC NameN-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cnc(-c2cccc(C#N)c2)n(Cc2cncc(-n3cc(C)c4cc(F)ccc43)c2)c1=O
InChIInChI=1S/C30H26FN7O2/c1-18-16-37(27-8-7-23(31)11-25(18)27)24-10-21(13-34-14-24)17-38-28(22-6-4-5-20(9-22)12-32)35-15-26(30(38)40)36-29(39)19(2)33-3/h4-11,13-16,19,33H,17H2,1-3H3,(H,36,39)
InChIKeyQZRWDQACQQYBNX-UHFFFAOYSA-N
XLogP4.16
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide (CID 67317551) is N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide is CNC(C)C(=O)Nc1cnc(-c2cccc(C#N)c2)n(Cc2cncc(-n3cc(C)c4cc(F)ccc43)c2)c1=O.
What is the InChIKey of N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
The InChIKey is QZRWDQACQQYBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O2/c1-18-16-37(27-8-7-23(31)11-25(18)27)24-10-21(13-34-14-24)17-38-28(22-6-4-5-20(9-22)12-32)35-15-26(30(38)40)36-29(39)19(2)33-3/h4-11,13-16,19,33H,17H2,1-3H3,(H,36,39).
What are the key properties of N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide?
N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide has a molecular weight of 535.58 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 67317551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).