8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione

C28H28ClF3N6O3 — CID 139564633

IUPAC8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3N/C=C(\N)C(F)(F)F)cc2=O)C(=O)NCc2ccccc2NC1=O
InChIInChI=1S/C28H28ClF3N6O3/c1-16-5-4-8-23(27(41)35-13-17-6-2-3-7-20(17)37-26(16)40)38-15-36-22(12-25(38)39)19-11-18(29)9-10-21(19)34-14-24(33)28(30,31)32/h2-3,6-7,9-12,14-16,23,34H,4-5,8,13,33H2,1H3,(H,35,41)(H,37,40)/b24-14-
InChIKeyIGNCNFSZDJSKSQ-OYKKKHCWSA-N
MW589.02 g/mol
LogP4.95
Rot. Bonds4

About 8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione

8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione (PubChem CID 139564633) has the molecular formula C28H28ClF3N6O3 and a molecular weight of 589.02 g/mol. Its IUPAC name is 8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione.

Molecular Properties

Compound Name8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
PubChem CID139564633
Molecular FormulaC28H28ClF3N6O3
Molecular Weight589.02 g/mol
Exact Mass588.19
IUPAC Name8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
SMILESCC1CCCC(n2cnc(-c3cc(Cl)ccc3N/C=C(\N)C(F)(F)F)cc2=O)C(=O)NCc2ccccc2NC1=O
InChIInChI=1S/C28H28ClF3N6O3/c1-16-5-4-8-23(27(41)35-13-17-6-2-3-7-20(17)37-26(16)40)38-15-36-22(12-25(38)39)19-11-18(29)9-10-21(19)34-14-24(33)28(30,31)32/h2-3,6-7,9-12,14-16,23,34H,4-5,8,13,33H2,1H3,(H,35,41)(H,37,40)/b24-14-
InChIKeyIGNCNFSZDJSKSQ-OYKKKHCWSA-N
XLogP4.95
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.02
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione?
The IUPAC name of 8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione (CID 139564633) is 8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione.
What is the SMILES notation for 8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione?
The canonical SMILES for 8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione is CC1CCCC(n2cnc(-c3cc(Cl)ccc3N/C=C(\N)C(F)(F)F)cc2=O)C(=O)NCc2ccccc2NC1=O.
What is the InChIKey of 8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione?
The InChIKey is IGNCNFSZDJSKSQ-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H28ClF3N6O3/c1-16-5-4-8-23(27(41)35-13-17-6-2-3-7-20(17)37-26(16)40)38-15-36-22(12-25(38)39)19-11-18(29)9-10-21(19)34-14-24(33)28(30,31)32/h2-3,6-7,9-12,14-16,23,34H,4-5,8,13,33H2,1H3,(H,35,41)(H,37,40)/b24-14-.
What are the key properties of 8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione?
8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione has a molecular weight of 589.02 g/mol, XLogP of 4.95, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione is sourced from PubChem (CID 139564633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).