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

C19H17ClF3N5O2 — CID 153005270

IUPACN-[4-[(3R)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C19H17ClF3N5O2/c1-2-15(29)25-12-5-3-11(4-6-12)17(30)28-8-7-13(10-28)26-18-24-9-14(20)16(27-18)19(21,22)23/h2-6,9,13H,1,7-8,10H2,(H,25,29)(H,24,26,27)/t13-/m1/s1
InChIKeyUYYUCWRBSDFOPO-CYBMUJFWSA-N
MW439.83 g/mol
LogP3.60
Rot. Bonds5

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

N-[4-[(3R)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 153005270) has the molecular formula C19H17ClF3N5O2 and a molecular weight of 439.83 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID153005270
Molecular FormulaC19H17ClF3N5O2
Molecular Weight439.83 g/mol
Exact Mass439.10
IUPAC NameN-[4-[(3R)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(C(F)(F)F)n3)C2)cc1
InChIInChI=1S/C19H17ClF3N5O2/c1-2-15(29)25-12-5-3-11(4-6-12)17(30)28-8-7-13(10-28)26-18-24-9-14(20)16(27-18)19(21,22)23/h2-6,9,13H,1,7-8,10H2,(H,25,29)(H,24,26,27)/t13-/m1/s1
InChIKeyUYYUCWRBSDFOPO-CYBMUJFWSA-N
XLogP3.60
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 53.60
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-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 153005270) is N-[4-[(3R)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(C(F)(F)F)n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is UYYUCWRBSDFOPO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17ClF3N5O2/c1-2-15(29)25-12-5-3-11(4-6-12)17(30)28-8-7-13(10-28)26-18-24-9-14(20)16(27-18)19(21,22)23/h2-6,9,13H,1,7-8,10H2,(H,25,29)(H,24,26,27)/t13-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[[5-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 439.83 g/mol, XLogP of 3.60, 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-chloro-4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 153005270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).