N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

C31H39F3N6O5 — CID 167523089

IUPACN-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESC#Cc1c(OC)ncc2cncc(C(C#N)NC=O)c12.CC1CN(C(=O)C[C@@H](C)OC2(C)CC2)CC1(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C15H27NO2.C14H10N4O2.C2H2F3NO/c1-11-9-16(10-14(11,3)4)13(17)8-12(2)18-15(5)6-7-15;1-3-10-13-9(6-17-14(10)20-2)5-16-7-11(13)12(4-15)18-8-19;3-2(4,5)1(6)7/h11-12H,6-10H2,1-5H3;1,5-8,12H,2H3,(H,18,19);(H2,6,7)/t11?,12-;;/m1../s1
InChIKeyGYIMCBWINCWLJO-GZLBOCEFSA-N
MW632.68 g/mol
LogP3.80
Rot. Bonds8

About N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167523089) has the molecular formula C31H39F3N6O5 and a molecular weight of 632.68 g/mol. Its IUPAC name is N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
PubChem CID167523089
Molecular FormulaC31H39F3N6O5
Molecular Weight632.68 g/mol
Exact Mass632.29
IUPAC NameN-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESC#Cc1c(OC)ncc2cncc(C(C#N)NC=O)c12.CC1CN(C(=O)C[C@@H](C)OC2(C)CC2)CC1(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C15H27NO2.C14H10N4O2.C2H2F3NO/c1-11-9-16(10-14(11,3)4)13(17)8-12(2)18-15(5)6-7-15;1-3-10-13-9(6-17-14(10)20-2)5-16-7-11(13)12(4-15)18-8-19;3-2(4,5)1(6)7/h11-12H,6-10H2,1-5H3;1,5-8,12H,2H3,(H,18,19);(H2,6,7)/t11?,12-;;/m1../s1
InChIKeyGYIMCBWINCWLJO-GZLBOCEFSA-N
XLogP3.80
TPSA160.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.68
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (CID 167523089) is N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is C#Cc1c(OC)ncc2cncc(C(C#N)NC=O)c12.CC1CN(C(=O)C[C@@H](C)OC2(C)CC2)CC1(C)C.NC(=O)C(F)(F)F.
What is the InChIKey of N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is GYIMCBWINCWLJO-GZLBOCEFSA-N. The full InChI is InChI=1S/C15H27NO2.C14H10N4O2.C2H2F3NO/c1-11-9-16(10-14(11,3)4)13(17)8-12(2)18-15(5)6-7-15;1-3-10-13-9(6-17-14(10)20-2)5-16-7-11(13)12(4-15)18-8-19;3-2(4,5)1(6)7/h11-12H,6-10H2,1-5H3;1,5-8,12H,2H3,(H,18,19);(H2,6,7)/t11?,12-;;/m1../s1.
What are the key properties of N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 632.68 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167523089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).