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

C26H22F3N5O2 — CID 139507339

IUPACN-[(8R)-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)N[C@@H]1CCc2c(-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)/t17-/m1/s1
InChIKeyDGTBKTPYIGOOJT-QGZVFWFLSA-N
MW493.49 g/mol
LogP5.11
Rot. Bonds5

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

N-[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide (PubChem CID 139507339) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is N-[(8R)-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-[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
PubChem CID139507339
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC NameN-[(8R)-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)N[C@@H]1CCc2c(-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)/t17-/m1/s1
InChIKeyDGTBKTPYIGOOJT-QGZVFWFLSA-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-[(8R)-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-[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide (CID 139507339) is N-[(8R)-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-[(8R)-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-[(8R)-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)N[C@@H]1CCc2c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)c3c(N)ncnc3n2C1.
What is the InChIKey of N-[(8R)-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-QGZVFWFLSA-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)/t17-/m1/s1.
What are the key properties of N-[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide?
N-[(8R)-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-[(8R)-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 139507339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).