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

C19H18F3N5O2 — CID 148993876

IUPACN-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(C(F)(F)F)cn3)C2)cc1
InChIInChI=1S/C19H18F3N5O2/c1-2-16(28)25-14-5-3-12(4-6-14)17(29)27-8-7-15(11-27)26-18-23-9-13(10-24-18)19(20,21)22/h2-6,9-10,15H,1,7-8,11H2,(H,25,28)(H,23,24,26)/t15-/m1/s1
InChIKeyPYFJQOGJRVURIZ-OAHLLOKOSA-N
MW405.38 g/mol
LogP2.95
Rot. Bonds5

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

N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 148993876) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID148993876
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC NameN-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(C(F)(F)F)cn3)C2)cc1
InChIInChI=1S/C19H18F3N5O2/c1-2-16(28)25-14-5-3-12(4-6-14)17(29)27-8-7-15(11-27)26-18-23-9-13(10-24-18)19(20,21)22/h2-6,9-10,15H,1,7-8,11H2,(H,25,28)(H,23,24,26)/t15-/m1/s1
InChIKeyPYFJQOGJRVURIZ-OAHLLOKOSA-N
XLogP2.95
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 148993876) is N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(C(F)(F)F)cn3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is PYFJQOGJRVURIZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c1-2-16(28)25-14-5-3-12(4-6-14)17(29)27-8-7-15(11-27)26-18-23-9-13(10-24-18)19(20,21)22/h2-6,9-10,15H,1,7-8,11H2,(H,25,28)(H,23,24,26)/t15-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 405.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 148993876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).