N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide

C16H15F3N6O2S — CID 153314082

IUPACN-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc(C(=O)N2CCC(Nc3ncc(C(F)(F)F)cn3)C2)cs1
InChIInChI=1S/C16H15F3N6O2S/c1-2-12(26)24-15-23-11(8-28-15)13(27)25-4-3-10(7-25)22-14-20-5-9(6-21-14)16(17,18)19/h2,5-6,8,10H,1,3-4,7H2,(H,20,21,22)(H,23,24,26)
InChIKeyRSMDTXWYRFXKRV-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.40
Rot. Bonds5

About N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide

N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 153314082) has the molecular formula C16H15F3N6O2S and a molecular weight of 412.40 g/mol. Its IUPAC name is N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID153314082
Molecular FormulaC16H15F3N6O2S
Molecular Weight412.40 g/mol
Exact Mass412.09
IUPAC NameN-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1nc(C(=O)N2CCC(Nc3ncc(C(F)(F)F)cn3)C2)cs1
InChIInChI=1S/C16H15F3N6O2S/c1-2-12(26)24-15-23-11(8-28-15)13(27)25-4-3-10(7-25)22-14-20-5-9(6-21-14)16(17,18)19/h2,5-6,8,10H,1,3-4,7H2,(H,20,21,22)(H,23,24,26)
InChIKeyRSMDTXWYRFXKRV-UHFFFAOYSA-N
XLogP2.40
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 153314082) is N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide is C=CC(=O)Nc1nc(C(=O)N2CCC(Nc3ncc(C(F)(F)F)cn3)C2)cs1.
What is the InChIKey of N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is RSMDTXWYRFXKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O2S/c1-2-12(26)24-15-23-11(8-28-15)13(27)25-4-3-10(7-25)22-14-20-5-9(6-21-14)16(17,18)19/h2,5-6,8,10H,1,3-4,7H2,(H,20,21,22)(H,23,24,26).
What are the key properties of N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide?
N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 412.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 153314082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).