N-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide

C21H20F3N5O2S — CID 151541054

IUPACN-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide
SMILESCc1ccc(C(O)(CNC=O)C(F)(F)F)cc1-c1cnc(N)c(-c2cnc(C3CC3)s2)n1
InChIInChI=1S/C21H20F3N5O2S/c1-11-2-5-13(20(31,9-26-10-30)21(22,23)24)6-14(11)15-7-27-18(25)17(29-15)16-8-28-19(32-16)12-3-4-12/h2,5-8,10,12,31H,3-4,9H2,1H3,(H2,25,27)(H,26,30)
InChIKeyPYMHQRXJTGYESX-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.53
Rot. Bonds7

About N-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide

N-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide (PubChem CID 151541054) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide.

Molecular Properties

Compound NameN-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide
PubChem CID151541054
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC NameN-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide
SMILESCc1ccc(C(O)(CNC=O)C(F)(F)F)cc1-c1cnc(N)c(-c2cnc(C3CC3)s2)n1
InChIInChI=1S/C21H20F3N5O2S/c1-11-2-5-13(20(31,9-26-10-30)21(22,23)24)6-14(11)15-7-27-18(25)17(29-15)16-8-28-19(32-16)12-3-4-12/h2,5-8,10,12,31H,3-4,9H2,1H3,(H2,25,27)(H,26,30)
InChIKeyPYMHQRXJTGYESX-UHFFFAOYSA-N
XLogP3.53
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide?
The IUPAC name of N-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide (CID 151541054) is N-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide.
What is the SMILES notation for N-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide?
The canonical SMILES for N-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide is Cc1ccc(C(O)(CNC=O)C(F)(F)F)cc1-c1cnc(N)c(-c2cnc(C3CC3)s2)n1.
What is the InChIKey of N-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide?
The InChIKey is PYMHQRXJTGYESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c1-11-2-5-13(20(31,9-26-10-30)21(22,23)24)6-14(11)15-7-27-18(25)17(29-15)16-8-28-19(32-16)12-3-4-12/h2,5-8,10,12,31H,3-4,9H2,1H3,(H2,25,27)(H,26,30).
What are the key properties of N-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide?
N-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide has a molecular weight of 463.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[5-amino-6-(2-cyclopropyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropyl]formamide is sourced from PubChem (CID 151541054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).