N-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide

C26H22F3N5O2 — CID 139507340

IUPACN-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCc2c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C26H22F3N5O2/c1-2-21(35)33-17-7-12-20-22(23-24(30)31-14-32-25(23)34(20)13-17)15-3-8-18(9-4-15)36-19-10-5-16(6-11-19)26(27,28)29/h2-6,8-11,14,17H,1,7,12-13H2,(H,33,35)(H2,30,31,32)
InChIKeyDGTBKTPYIGOOJT-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.11
Rot. Bonds5

About N-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide

N-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide (PubChem CID 139507340) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is N-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
PubChem CID139507340
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC NameN-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
SMILESC=CC(=O)NC1CCc2c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C26H22F3N5O2/c1-2-21(35)33-17-7-12-20-22(23-24(30)31-14-32-25(23)34(20)13-17)15-3-8-18(9-4-15)36-19-10-5-16(6-11-19)26(27,28)29/h2-6,8-11,14,17H,1,7,12-13H2,(H,33,35)(H2,30,31,32)
InChIKeyDGTBKTPYIGOOJT-UHFFFAOYSA-N
XLogP5.11
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide?
The IUPAC name of N-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide (CID 139507340) is N-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide.
What is the SMILES notation for N-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide?
The canonical SMILES for N-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide is C=CC(=O)NC1CCc2c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c3c(N)ncnc3n2C1.
What is the InChIKey of N-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide?
The InChIKey is DGTBKTPYIGOOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-2-21(35)33-17-7-12-20-22(23-24(30)31-14-32-25(23)34(20)13-17)15-3-8-18(9-4-15)36-19-10-5-16(6-11-19)26(27,28)29/h2-6,8-11,14,17H,1,7,12-13H2,(H,33,35)(H2,30,31,32).
What are the key properties of N-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide?
N-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide has a molecular weight of 493.49 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide is sourced from PubChem (CID 139507340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).