4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H22F3N7O2 — CID 134551006

IUPAC4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C26H22F3N7O2/c1-2-20(37)34-17-7-8-18-21(22-23(30)32-13-33-24(22)36(18)12-17)14-3-5-15(6-4-14)25(38)35-19-11-16(9-10-31-19)26(27,28)29/h2-6,9-11,13,17H,1,7-8,12H2,(H,34,37)(H2,30,32,33)(H,31,35,38)/t17-/m1/s1
InChIKeyNFKKJCDNOZAMMO-QGZVFWFLSA-N
MW521.50 g/mol
LogP3.96
Rot. Bonds5

About 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 134551006) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID134551006
Molecular FormulaC26H22F3N7O2
Molecular Weight521.50 g/mol
Exact Mass521.18
IUPAC Name4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C26H22F3N7O2/c1-2-20(37)34-17-7-8-18-21(22-23(30)32-13-33-24(22)36(18)12-17)14-3-5-15(6-4-14)25(38)35-19-11-16(9-10-31-19)26(27,28)29/h2-6,9-11,13,17H,1,7-8,12H2,(H,34,37)(H2,30,32,33)(H,31,35,38)/t17-/m1/s1
InChIKeyNFKKJCDNOZAMMO-QGZVFWFLSA-N
XLogP3.96
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 134551006) is 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=CC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc3n2C1.
What is the InChIKey of 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NFKKJCDNOZAMMO-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c1-2-20(37)34-17-7-8-18-21(22-23(30)32-13-33-24(22)36(18)12-17)14-3-5-15(6-4-14)25(38)35-19-11-16(9-10-31-19)26(27,28)29/h2-6,9-11,13,17H,1,7-8,12H2,(H,34,37)(H2,30,32,33)(H,31,35,38)/t17-/m1/s1.
What are the key properties of 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 521.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R)-4-amino-8-(prop-2-enoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 134551006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).