5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide

C24H22F3N5O2S — CID 11598549

IUPAC5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide
SMILESCN1CCC[C@H]1COc1cc(NC(=O)c2csc(C#Cc3cnc(N)nc3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O2S/c1-32-6-2-3-19(32)13-34-20-9-17(24(25,26)27)8-18(10-20)31-22(33)16-7-21(35-14-16)5-4-15-11-29-23(28)30-12-15/h7-12,14,19H,2-3,6,13H2,1H3,(H,31,33)(H2,28,29,30)/t19-/m0/s1
InChIKeySZDGRSCSIVETJM-IBGZPJMESA-N
MW501.53 g/mol
LogP4.26
Rot. Bonds5

About 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide

5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide (PubChem CID 11598549) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide
PubChem CID11598549
Molecular FormulaC24H22F3N5O2S
Molecular Weight501.53 g/mol
Exact Mass501.14
IUPAC Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide
SMILESCN1CCC[C@H]1COc1cc(NC(=O)c2csc(C#Cc3cnc(N)nc3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O2S/c1-32-6-2-3-19(32)13-34-20-9-17(24(25,26)27)8-18(10-20)31-22(33)16-7-21(35-14-16)5-4-15-11-29-23(28)30-12-15/h7-12,14,19H,2-3,6,13H2,1H3,(H,31,33)(H2,28,29,30)/t19-/m0/s1
InChIKeySZDGRSCSIVETJM-IBGZPJMESA-N
XLogP4.26
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.26
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-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide (CID 11598549) is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide is CN1CCC[C@H]1COc1cc(NC(=O)c2csc(C#Cc3cnc(N)nc3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide?
The InChIKey is SZDGRSCSIVETJM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-32-6-2-3-19(32)13-34-20-9-17(24(25,26)27)8-18(10-20)31-22(33)16-7-21(35-14-16)5-4-15-11-29-23(28)30-12-15/h7-12,14,19H,2-3,6,13H2,1H3,(H,31,33)(H2,28,29,30)/t19-/m0/s1.
What are the key properties of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide?
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide has a molecular weight of 501.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 11598549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).