1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C19H18F4N4O2 — CID 171537039

IUPAC1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](Nc2ncc(F)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H18F4N4O2/c1-2-17(28)27-9-15(26-18-24-7-14(20)8-25-18)16(10-27)29-11-12-3-5-13(6-4-12)19(21,22)23/h2-8,15-16H,1,9-11H2,(H,24,25,26)/t15-,16-/m1/s1
InChIKeyLEBUBOWSMJBFAV-HZPDHXFCSA-N
MW410.37 g/mol
LogP3.03
Rot. Bonds6

About 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 171537039) has the molecular formula C19H18F4N4O2 and a molecular weight of 410.37 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID171537039
Molecular FormulaC19H18F4N4O2
Molecular Weight410.37 g/mol
Exact Mass410.14
IUPAC Name1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](Nc2ncc(F)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H18F4N4O2/c1-2-17(28)27-9-15(26-18-24-7-14(20)8-25-18)16(10-27)29-11-12-3-5-13(6-4-12)19(21,22)23/h2-8,15-16H,1,9-11H2,(H,24,25,26)/t15-,16-/m1/s1
InChIKeyLEBUBOWSMJBFAV-HZPDHXFCSA-N
XLogP3.03
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
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 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 171537039) is 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](Nc2ncc(F)cn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LEBUBOWSMJBFAV-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H18F4N4O2/c1-2-17(28)27-9-15(26-18-24-7-14(20)8-25-18)16(10-27)29-11-12-3-5-13(6-4-12)19(21,22)23/h2-8,15-16H,1,9-11H2,(H,24,25,26)/t15-,16-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 410.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171537039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).