5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C30H28F3N7O — CID 156555959

IUPAC5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN(C)[C@H]1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)C1
InChIInChI=1S/C30H28F3N7O/c1-39(2)24-9-11-40(18-24)17-21-7-8-23(13-26(21)30(31,32)33)38-29(41)22-12-19(14-35-15-22)5-6-20-16-37-28(34)27-25(20)4-3-10-36-27/h3-4,7-8,10,12-16,24H,9,11,17-18H2,1-2H3,(H2,34,37)(H,38,41)/t24-/m0/s1
InChIKeyBXPQBZTWKCSQHR-DEOSSOPVSA-N
MW559.60 g/mol
LogP4.41
Rot. Bonds5

About 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 156555959) has the molecular formula C30H28F3N7O and a molecular weight of 559.60 g/mol. Its IUPAC name is 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID156555959
Molecular FormulaC30H28F3N7O
Molecular Weight559.60 g/mol
Exact Mass559.23
IUPAC Name5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCN(C)[C@H]1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)C1
InChIInChI=1S/C30H28F3N7O/c1-39(2)24-9-11-40(18-24)17-21-7-8-23(13-26(21)30(31,32)33)38-29(41)22-12-19(14-35-15-22)5-6-20-16-37-28(34)27-25(20)4-3-10-36-27/h3-4,7-8,10,12-16,24H,9,11,17-18H2,1-2H3,(H2,34,37)(H,38,41)/t24-/m0/s1
InChIKeyBXPQBZTWKCSQHR-DEOSSOPVSA-N
XLogP4.41
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 156555959) is 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN(C)[C@H]1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)C1.
What is the InChIKey of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is BXPQBZTWKCSQHR-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28F3N7O/c1-39(2)24-9-11-40(18-24)17-21-7-8-23(13-26(21)30(31,32)33)38-29(41)22-12-19(14-35-15-22)5-6-20-16-37-28(34)27-25(20)4-3-10-36-27/h3-4,7-8,10,12-16,24H,9,11,17-18H2,1-2H3,(H2,34,37)(H,38,41)/t24-/m0/s1.
What are the key properties of 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 559.60 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 156555959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).